[ CAS No. 100841-00-7 ] {[proInfo.proName]}

Name: 100841-00-7|3-(4-Methoxyphenoxy)propan-1-amine|95%
Brand: Ambeed
SKU: A702200
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Quality Control of [ 100841-00-7 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 100841-00-7 ]

CAS No. :	100841-00-7	MDL No. :	MFCD05053658
Formula :	C₁₀H₁₅NO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NCGAPYLHHZMWPI-UHFFFAOYSA-N
M.W :	181.23	Pubchem ID :	3152109
Synonyms :

Calculated chemistry of [ 100841-00-7 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.75
TPSA :	44.48 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	1.28
Log Po/w (WLOGP) :	1.42
Log Po/w (MLOGP) :	1.22
Log Po/w (SILICOS-IT) :	1.66
Consensus Log Po/w :	1.59

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.78
Solubility :	3.0 mg/ml ; 0.0165 mol/l
Class :	Very soluble
Log S (Ali) :	-1.81
Solubility :	2.78 mg/ml ; 0.0154 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.12
Solubility :	0.137 mg/ml ; 0.000759 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.35

Safety of [ 100841-00-7 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338-P280	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 100841-00-7 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 100841-00-7 ]

[ 100841-00-7 ] Synthesis Path-Downstream 1~20

1
[ 100840-46-8 ]
[ 100841-00-7 ]

Yield	Reaction Conditions	Operation in experiment
58%	With methylamine In methanol at 20℃; for 4h;
	With hydrazine hydrate In ethanol Heating;

Reference： [1]Hirsh, Andrew J.; Molino, Bruce F.; Zhang, Jianzhong; Astakhova, Nadezhda; Geiss, William B.; Sargent, Bruce J.; Swenson, Brian D.; Usyatinsky, Alexander; Wyle, Michael J.; Boucher, Richard C.; Smith, Rick T.; Zamurs, Andra; Johnson, M. Ross [Journal of Medicinal Chemistry, 2006, vol. 49, # 14, p. 4098 - 4115]
[2]Lever Jr.; Bell; Hyman; McGuire; Ferone [Journal of Medicinal Chemistry, 1986, vol. 29, # 5, p. 665 - 670]

2
[ 66332-86-3 ]
[ 100841-00-7 ]
[ 103524-62-5 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium tetrahydroborate 1.) EtOH, 1.5 h, reflux, 2.) EtOH, ice water, 1 h, room temp.; Yield given. Multistep reaction;

Reference： [1]Mitani; Yoshida; Sakurai; Morikawa; Iwanaga; Koshinaka; Kato; Ito [Chemical and Pharmaceutical Bulletin, 1988, vol. 36, # 1, p. 373 - 385]

3
[ 98525-47-4 ]
[ 100841-00-7 ]
[ 100840-76-4 ]

Yield	Reaction Conditions	Operation in experiment
84%	In ethanol Heating;

Reference： [1]Lever Jr.; Bell; Hyman; McGuire; Ferone [Journal of Medicinal Chemistry, 1986, vol. 29, # 5, p. 665 - 670]

4
1-(3,5-diamino-6-chloropyrazine-2-carbonyl)-2-methylisothiourea hydroiodide [ No CAS ]
[ 100841-00-7 ]
<i>N</i>-(3,5-diamino-6-chloro-pyrazine-2-carbonyl)-<i>N</i>'-[3-(4-methoxy-phenoxy)-propyl]-guanidine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With N-ethyl-N,N-diisopropylamine at 65℃;

5
n-butyl (R)-2-(3-formylphenoxy)butyrate [ No CAS ]
[ 100841-00-7 ]
[ 909272-20-4 ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: n-butyl (R)-2-(3-formylphenoxy)butyrate; 3-(4-methoxyphenoxy)propan-1-amine In methanol at 20 - 80℃; for 12h; Stage #2: With sodium tetrahydroborate In methanol; water at 20℃; for 0.5h;	1 3-(4-Methoxyphenoxy)propylamine (34 mg) was dissolved in methanol (3 mL), and a solution (2 mL) of n-butyl (R)-2-(3-formylphenoxy)butyrate (50 mg) in methanol was added thereto under stirring at room temperature. The mixture was further stirred at 80°C for 12 hours. Subsequently, an aqueous solution (0.5 mL) of sodium borohydride (7 mg) was added to the solution at room temperature, and the mixture was stirred for 30 minutes. The reaction solution was concentrated under reduced pressure, and chloroform was added to the concentrated product. The formed organic layer was washed with water. The washed organic layer was dried over sodium sulfate anhydrate, and concentrated under reduced pressure, to thereby yield 81 mg of a pale yellow, oily substance. The entirety of the substance was employed in the following reaction without any further treatment. 1H-NMR (400 MHz, CDCl3) δ ppm: 0.87(t, J=7 Hz, 3H), 1.07(t, J=7 Hz, 3H), 1.29(sextet, J=7 Hz, 2H), 1.60(quintet, J=7 Hz, 2H), 1.91-2.01(m, 5H), 2.79(t, J=7 Hz, 2H), 3.75(s, 3H), 3.76(s, 2H), 3.98(t, J=6 Hz, 2H), 4.00-4.19(m, 2H), 4.56(t, J=6 Hz, 1H), 6.75(dd, J=8.2 Hz, 1H), 6.79-6.85(m, 4H), 6.88-6.95(m, 2H), 7.20(t, J=8 Hz, 1H).

Reference： [1]Current Patent Assignee: KOWA COMPANY, LTD. - EP1854779, 2007, A1 Location in patent: Page/Page column 9-10

6
[ 63815-39-4 ]
[ 100841-00-7 ]

Yield	Reaction Conditions	Operation in experiment
90%	With borane-THF In tetrahydrofuran at 65℃; for 5h;
79%	Stage #1: 2-(4-Methoxyphenoxy)cyanoethane With borane-THF In tetrahydrofuran at 80℃; for 3.16667h; Stage #2: With sodium hydroxide; water In tetrahydrofuran at 0 - 80℃; for 12.4h;
79%	With sodium hydroxide In tetrahydrofuran; toluene	P.2 Synthesis of 3-(4-methoxyphenoxy)propylamine PREPARATIVE EXAMPLE 2 Synthesis of 3-(4-methoxyphenoxy)propylamine Under an argon atmosphere, 3-(4-methoxyphenoxy)propionitrile (5.0 g) was dissolved in tetrahydrofuran (20 mL), and borane-tetrahydrofuran complex (1.02 mol/L, 30.0 mL) was added dropwise at 80°C for 10 minutes. After stirring for 3 hours at the same temperature, the reaction liquor was returned to room temperature. In an ice-cold bath, a 4 N aqueous sodium hydroxide solution (30 mL) was added for 10 minutes. After 10 minutes, the mixture was stirred at room temperature for 5 minutes, and then stirred at 80°C for 12 hours. The mixture was returned to room temperature, and toluene (100 mL) was added, and the mixture was stirred for 1 hour, and then insoluble material was removed using Celite. An organic layer was isolated, and washed with water (100 mL x 2 times) and saturated brine (100 mL), and then dried over anhydrous sodium sulfate (80 g). The resultant was filtered, and then the filtrate was concentrated under reduced pressure to obtain a white solid (4.0 g, 79.0%). 1H-NMR (400MHz, CD3OD) δ: 2.05 (quintet, J=7Hz, 2H), 3.07(t, J=7Hz, 2H), 3.71(s, 3H), 4.01(t, J=6Hz, 2H), 6.79-6.85(m,4H).

79%	Stage #1: 2-(4-Methoxyphenoxy)cyanoethane With borane-THF In tetrahydrofuran at 80℃; for 3.16h; Stage #2: With sodium hydroxide In tetrahydrofuran; water at 0 - 80℃; for 12.25h;	3 In an argon atmosphere, 3-(4-methoxyphenoxy)propionitrile (5.0 g) was dissolved in tetrahydrofuran (20 mL), and a borane-tetrahydrofuran complex (1.02 mol/L, 30.0 mL) was added dropwise to the resultant solution at 80°C over 10 minutes. The mixture was stirred for 3 hours at 80°C. Thereafter, the reaction mixture was cooled to room temperature. Under cooling on ice, 4N aqueous sodium hydroxide solution (30 mL) was added thereto over 10 minutes. Ten minutes after, the mixture was stirred at room temperature for 5 minutes, and further stirred at 80°C for 12 hours. The mixture was cooled to room temperature, and toluene (100 mL) was added thereto, followed by stirring for 1 hour. Subsequently, after removal of insoluble matter through filtration by means of Celite, the organic layer was collected and washed sequentially with water (100 mL × 2) and saturated brine (100 mL), followed by drying over sodium sulfate anhydrate (80 g). After filtration, the filtrate was concentrated under reduced pressure, to thereby yield 4.0 g of a white solid (79.0%). 1H-NMR(400 MHz, CD3OD) δ ppm: 2.05 (quintet, J=7 Hz, 2H), 3.07(t, J=7 Hz, 2H), 3.71(s, 3H), 4.01(t, J=6 Hz, 2H), 6.79-6.85(m, 4H).
	With borane-THF In tetrahydrofuran

Reference： [1]Yamazaki, Yukiyoshi; Araki, Takaaki; Koura, Minoru; Shibuya, Kimiyuki [Synthesis, 2008, # 7, p. 1017 - 1022]
[2]Current Patent Assignee: KOWA COMPANY, LTD. - WO2006/90768, 2006, A1 Location in patent: Page/Page column 9-10
[3]Current Patent Assignee: KOWA COMPANY, LTD. - EP1852426, 2007, A1
[4]Current Patent Assignee: KOWA COMPANY, LTD. - EP1854779, 2007, A1 Location in patent: Page/Page column 7; 9
[5]Yamazaki, Yukiyoshi; Abe, Kazutoyo; Toma, Tsutomu; Nishikawa, Masahiro; Ozawa, Hidefumi; Okuda, Ayumu; Araki, Takaaki; Oda, Soichi; Inoue, Keisuke; Shibuya, Kimiyuki; Staels, Bart; Fruchart, Jean-Charles [Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 16, p. 4689 - 4693]

7
[ 615-18-9 ]
[ 100-83-4 ]
[ 100841-00-7 ]
(R)-2-[3-[[N-(benzoxazol-2-yl)-N-(3-(4-methoxyphenoxy)propyl)]aminomethyl]phenoxy]butyric acid [ No CAS ]
C₂₈H₃₀N₂O₆ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multistep reaction.;

8
[ 150-76-5 ]
[ 100841-00-7 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: Triton B / acetonitrile 2: BH₃*THF / tetrahydrofuran
	Multi-step reaction with 2 steps 1.1: sodium hydride / tetrahydrofuran; dimethylformamide / 1 h / 20 °C 1.2: 49 percent / tetrahydrofuran; dimethylformamide / 20 °C 2.1: 58 percent / methylamine / methanol / 4 h / 20 °C
	Multi-step reaction with 2 steps 1: 1.) NaH / 1.) Me₂SO, 25 deg C, 3 h, 2.) Me₂SO, 25 deg C, 72 h 2: hydrazine hydrate / aq. ethanol / Heating

Reference： [1]Yamazaki, Yukiyoshi; Abe, Kazutoyo; Toma, Tsutomu; Nishikawa, Masahiro; Ozawa, Hidefumi; Okuda, Ayumu; Araki, Takaaki; Oda, Soichi; Inoue, Keisuke; Shibuya, Kimiyuki; Staels, Bart; Fruchart, Jean-Charles [Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 16, p. 4689 - 4693]
[2]Hirsh, Andrew J.; Molino, Bruce F.; Zhang, Jianzhong; Astakhova, Nadezhda; Geiss, William B.; Sargent, Bruce J.; Swenson, Brian D.; Usyatinsky, Alexander; Wyle, Michael J.; Boucher, Richard C.; Smith, Rick T.; Zamurs, Andra; Johnson, M. Ross [Journal of Medicinal Chemistry, 2006, vol. 49, # 14, p. 4098 - 4115]
[3]Lever Jr.; Bell; Hyman; McGuire; Ferone [Journal of Medicinal Chemistry, 1986, vol. 29, # 5, p. 665 - 670]

9
[ 100841-00-7 ]
[ 103524-64-7 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: 2.) NaBH₄ / 1.) EtOH, 1.5 h, reflux, 2.) EtOH, ice water, 1 h, room temp. 2: 50 percent / HCOOH / H₂O / 1 h / 90 - 100 °C

Reference： [1]Mitani; Yoshida; Sakurai; Morikawa; Iwanaga; Koshinaka; Kato; Ito [Chemical and Pharmaceutical Bulletin, 1988, vol. 36, # 1, p. 373 - 385]

10
[ 96013-95-5 ]
[ 100841-00-7 ]
[ 848260-87-7 ]

Yield	Reaction Conditions	Operation in experiment
78%	Stage #1: 3-(tert-butyl-dimethyl-sylanyloxy)benzaldehyde; 3-(4-methoxyphenoxy)propan-1-amine In 1,2-dichloro-ethane for 0.333333h; Stage #2: With sodium tris(acetoxy)borohydride; acetic acid In 1,2-dichloro-ethane at 20℃;	24 Synthesis of N-3-(4-Methoxyphenoxy)propyl-3-tert-butyldimethylsilyloxybenzylamine Production Example 24 Synthesis of N-3-(4-Methoxyphenoxy)propyl-3-tert-butyldimethylsilyloxybenzylamine 3-tert-Butyldimethylsilyloxybenzaldehyde (1.5 g, 6.34 mmol) was dissolved in 1,2-dichloroethane (10.0 mL). Subsequently, 3-(4-methoxyphenoxy)propylamine (1.5 g, 8.25 mmol) was added thereto, and the resultant mixture was stirred for 20 minutes. At room temperature, sodium triacetoxyborohydride (1.75 g, 8.25 mmol) and acetic acid (495 mg, 8.25 mmol) were added thereto, and the mixture was stirred overnight. A saturated aqueous sodium hydrogencarbonate solution was added thereto. The reaction mixture was extracted with chloroform, and the organic layer was washed with brine. The resultant mixture was subjected to drying over anhydrous sodium sulfate, concentration under reduced pressure, and purification by silica gel chromatography (chloroform/methanol=50/1), whereby the target compound was obtained (1.9 g, 78%). 1H-NMR (400 MHz, CDCl3) δ 0.00 (s, 6H), 0.73 (s, 9H), 1.81 (m, 2H), 2.66 (br. s, 2H), 3.58 (s, 3H), 3.61 (s, 2H), 3.81 (t, J=6 Hz, 2H), 6.55 (d, J=7 Hz, 1H), 6.63 (br. s, 5H), 6.73 (d, J=7 Hz, 1H), 6.99 (t, J=7 Hz, 1H).

Reference： [1]Current Patent Assignee: KOWA COMPANY, LTD. - US2005/101636, 2005, A1 Location in patent: Page/Page column 36

11
[ 100-83-4 ]
[ 100841-00-7 ]
[ 907192-58-9 ]

Yield	Reaction Conditions	Operation in experiment
87.4%	Stage #1: meta-hydroxybenzaldehyde; 3-(4-methoxyphenoxy)propan-1-amine In methanol at 20℃; for 20.1h; Stage #2: With sodium tetrahydroborate; water In methanol at 20℃; for 12.1h;
	With sodium borohydrid In methanol; water	P.3 Synthesis of N-(3-(4-methoxyphenoxy)propyl)-3-hydroxybenzylamine PREPARATIVE EXAMPLE 3 Synthesis of N-(3-(4-methoxyphenoxy)propyl)-3-hydroxybenzylamine 3-(4-Methoxyphenoxy)propylamine (10.0 g) was dissolved in methanol (50 mL) at room temperature, a solution of 3-hydroxybenzaldehyde (6.7 g) in methanol (50 mL) was added dropwise within 5 minutes at water temperature (about 20°C), and then the resulting mixture was stirred at room temperature for 20 hours. Then, sodium borohydride (2.1 g)/water (100 mL) was added dropwise at water temperature (about 20°C) for 5 minutes, and the mixture was stirred at room temperature for 12 hours. Precipitates were removed, washed with water and then dried under reduced pressure at 80°C for 5 hours. Pale yellow crystals were obtained (13.9 g, 87.4%). 1H-NMR (400MHz, DMSO-d6)δ: 1.82(quintet, J=7Hz, 2H), 2.60(t, J=7Hz, 2H), 3.60(s, 2H), 3.68(s, 3H), 3.95(t, J=7Hz, 2H), 6.60(d, J=8Hz, 1H), 6.73(t,J=8Hz, 1H), 6.74 (s, 1H), 6.83 (s, 4H), 7.07(t, J=8Hz, 1H). Melting point: 142.7°C

Reference： [1]Current Patent Assignee: KOWA COMPANY, LTD. - WO2006/90768, 2006, A1 Location in patent: Page/Page column 10
[2]Current Patent Assignee: KOWA COMPANY, LTD. - EP1852426, 2007, A1

12
[ 100-83-4 ]
[ 100841-00-7 ]
C₁₇H₁₉NO₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In methanol at 20℃; for 5h;

Reference： [1]Yamazaki, Yukiyoshi; Araki, Takaaki; Koura, Minoru; Shibuya, Kimiyuki [Synthesis, 2008, # 7, p. 1017 - 1022]

13
[ 58296-58-5 ]
[ 100841-00-7 ]
C₁₂H₁₉N₅O₂*ClH [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: 3-(4-methoxyphenoxy)propan-1-amine With hydrogenchloride In tetrahydrofuran Stage #2: cyanoguanidine hydrochloride at 20 - 140℃;	4.1.3. Preparation of 2,N⁶-disubstituted 1,2-dihydro-1,3,5-triazine-4,6-diamines (16) General procedure: Hydrogen chloride gas was bubbled through a solution of the amine (12) dissolved in THF. The resultant hydrogen chloride salt (13) of the amine was filtered off and completely mixed with dicyandiamide (7, 1.2 eq.) using a spatula. The resultant mixture was slowly heated from ambient temperature until it melted (120 °C). Heating was continued until a temperature of 140 °C was reached. Stirring was continued at this temperature for 60 min during which time a clear homogeneous solution was obtained [35]. The mixture was allowed to cool down to 90 °C (caution being exercised to prevent solidification of the reaction mixture), at which point 1,4-dioxane (3 ml/mmol amine hydrochloride) was added. To this solution of the biguanide salt (14) was added the aldehyde or ketone (10, 5.0 eq.) and one drop of conc. HCl. The resulting reaction mixture was irradiated with microwave energy at 100 W and 85 °C for 30 min with air cooling. The reaction mixture was purified directly by column chromatography using dichloromethane: methanol (95:5), until all the aldehyde/ketone had eluted, and was then further chromatographed with dichloromethane: methanol (80:20) to afford the desired 2,N6-disubstituted 1,2-dihydro-1,3,5-triazine-4,6-diamine hydrochloride (16).

Reference： [1]Location in patent: experimental part Gravestock, David; Rousseau, Amanda L.; Lourens, Anna C.U.; Moleele, Simon S.; Van Zyl, Robyn L.; Steenkamp, Paul A. [European Journal of Medicinal Chemistry, 2011, vol. 46, # 6, p. 2022 - 2030]

14
[ 100841-00-7 ]
[ 1310538-21-6 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: hydrogenchloride / tetrahydrofuran 1.2: 20 - 140 °C 2.1: hydrogenchloride / 1,4-dioxane; water / 0.5 h / 85 °C / Microwave irradiation

Reference： [1]Gravestock, David; Rousseau, Amanda L.; Lourens, Anna C.U.; Moleele, Simon S.; Van Zyl, Robyn L.; Steenkamp, Paul A. [European Journal of Medicinal Chemistry, 2011, vol. 46, # 6, p. 2022 - 2030]

15
[ 83948-53-2 ]
[ 150-76-5 ]
[ 100841-00-7 ]

Yield	Reaction Conditions	Operation in experiment
87%	Stage #1: 3-bromopropylamine tert-butylcarbamate; 4-methoxy-phenol With potassium carbonate In N,N-dimethyl-formamide at 20 - 50℃; for 17h; Inert atmosphere; Stage #2: With trifluoroacetic acid In dichloromethane at 20℃; for 3h; Inert atmosphere;

Reference： [1]Inman, Martyn; Visconti, Andrea; Yan, Chao; Siegel, David; Ross, David; Moody, Christopher J. [Organic and Biomolecular Chemistry, 2014, vol. 12, # 27, p. 4848 - 4861]

16
[ 100841-00-7 ]
[ 922-67-8 ]
[ 1616730-28-9 ]
[ 1616730-62-1 ]

Yield	Reaction Conditions	Operation in experiment
	In acetonitrile at 20℃; for 14h; Inert atmosphere; Overall yield = 99 %; Overall yield = 4.721 g;

Reference： [1]Inman, Martyn; Visconti, Andrea; Yan, Chao; Siegel, David; Ross, David; Moody, Christopher J. [Organic and Biomolecular Chemistry, 2014, vol. 12, # 27, p. 4848 - 4861]

17
[ 100-52-7 ]
[ 100841-00-7 ]
[ 1266246-51-8 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: montmorillonite K-10 / 1,4-dioxane / 0.5 h / 100 °C / Microwave irradiation 2.1: hydrogenchloride 2.2: 0.5 h / 100 °C / Microwave irradiation

Reference： [1]Lourens, Anna C. U.; Gravestock, David; Van Zyl, Robyn L.; Hoppe, Heinrich C.; Kolesnikova, Natasha; Taweechai, Supannee; Yuthavong, Yongyuth; Kamchonwongpaisan, Sumalee; Rousseau, Amanda L. [Organic and Biomolecular Chemistry, 2016, vol. 14, # 33, p. 7899 - 7911]

18
[ 100-52-7 ]
[ 100841-00-7 ]
C₁₇H₁₉NO₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With montmorillonite K-10 In 1,4-dioxane at 100℃; for 0.5h; Microwave irradiation;

19
[ 100841-00-7 ]
(R)-2-[3-[[N-(benzoxazol-2-yl)-N-(3-(4-methoxyphenoxy)propyl)]aminomethyl]phenoxy]butyric acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: methanol / 12 h / 20 - 80 °C 1.2: 0.5 h / 20 °C 2.1: triethylamine / acetonitrile / 12 h / 20 - 80 °C 3.1: sodium hydroxide; water / ethanol / 1 h / 20 °C 3.2: pH 1

Reference： [1]Current Patent Assignee: KOWA COMPANY, LTD. - EP1854779, 2007, A1

20
[ 100841-00-7 ]
[ 907192-61-4 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: methanol / 12 h / 20 - 80 °C 1.2: 0.5 h / 20 °C 2.1: triethylamine / acetonitrile / 12 h / 20 - 80 °C

Reference： [1]Current Patent Assignee: KOWA COMPANY, LTD. - EP1854779, 2007, A1

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P244	Keep reduction valves free from grease and oil.
P250	Do not subject to grinding/shock/friction.
P251	Pressurized container: Do not pierce or burn, even after use.
P260	Do not breathe dust/fume/gas/mist/vapours/spray.
P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
P272	Contaminated work clothing should not be allowed out of the workplace.
P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
P282	Wear cold insulating gloves/face shield/eye protection.
P283	Wear fire/flame resistant/retardant clothing.
P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
P307	IF exposed:
P308	IF exposed or concerned:
P309	IF exposed or if you feel unwell:
P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 100841-00-7 ] {[proInfo.proName]}

Quality Control of [ 100841-00-7 ]

Related Doc. of [ 100841-00-7 ]

Product Details of [ 100841-00-7 ]

Calculated chemistry of [ 100841-00-7 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 100841-00-7 ]

Application In Synthesis of [ 100841-00-7 ]

[ 100841-00-7 ] Synthesis Path-Downstream 1~20

Related Functional Groups of [ 100841-00-7 ]

Aryls

Ethers

Amines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

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[ 100841-00-7 ]