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[ CAS No. 105743-53-1 ] {[proInfo.proName]}

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Chemical Structure| 105743-53-1
Chemical Structure| 105743-53-1
Structure of 105743-53-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 105743-53-1 ]

CAS No. :105743-53-1 MDL No. :MFCD01716279
Formula : C7H15NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ARSWQPLPYROOBG-ZETCQYMHSA-N
M.W : 145.20 Pubchem ID :446181
Synonyms :

Calculated chemistry of [ 105743-53-1 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.28
TPSA : 63.32 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.53
Log Po/w (XLOGP3) : -1.49
Log Po/w (WLOGP) : 0.83
Log Po/w (MLOGP) : -1.47
Log Po/w (SILICOS-IT) : 0.1
Consensus Log Po/w : -0.1

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.4
Solubility : 362.0 mg/ml ; 2.49 mol/l
Class : Highly soluble
Log S (Ali) : 0.67
Solubility : 672.0 mg/ml ; 4.63 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.54
Solubility : 42.3 mg/ml ; 0.291 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.48

Safety of [ 105743-53-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 105743-53-1 ]

* 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.

  • Upstream synthesis route of [ 105743-53-1 ]
  • Downstream synthetic route of [ 105743-53-1 ]

[ 105743-53-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 129786-65-8 ]
  • [ 29589-03-5 ]
  • [ 105743-53-1 ]
Reference: [1] Journal of Organic Chemistry, 1990, vol. 55, # 20, p. 5437 - 5439
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