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CAS No. : | 502145-18-8 | MDL No. : | MFCD06804547 |
Formula : | C3H3BrN2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QJPQUNWGOHADOB-UHFFFAOYSA-N |
M.W : | 179.04 | Pubchem ID : | 428024 |
Synonyms : |
|
Num. heavy atoms : | 7 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 34.22 |
TPSA : | 67.15 Ų |
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) : | -6.23 cm/s |
Log Po/w (iLOGP) : | 1.44 |
Log Po/w (XLOGP3) : | 1.63 |
Log Po/w (WLOGP) : | 1.5 |
Log Po/w (MLOGP) : | 0.28 |
Log Po/w (SILICOS-IT) : | 2.34 |
Consensus Log Po/w : | 1.44 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.51 |
Solubility : | 0.559 mg/ml ; 0.00312 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.65 |
Solubility : | 0.398 mg/ml ; 0.00222 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.79 |
Solubility : | 2.93 mg/ml ; 0.0164 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.49 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-H335 | Packing Group: | N/A |
GHS Pictogram: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
2.5 mg | With bis-triphenylphosphine-palladium(II) chloride; potassium carbonate In 1,4-dioxane; water for 4 h; Inert atmosphere; Reflux | 3-pyridyl boronic acid (20mmole), 2-Amino-4-bromo - thiazole (20 mmol) dissolved in Dioxane – water(1:1,70),then added Potassium carbonate (50 mmol) and replaced three times with argongas . the again add Bis (triphenylphosphine) palladium (II) dichloride (1mmol) and the reaction was heatedat reflux for 5h. Cooling, the solvent was distilled off under reducedpressure, the residue was dissolved with methylene chloridethen it was driedover anhydrous sodium sulfate and by column chromatography to give 4-(3-pyridyl) -2-aminothiazole 2.5g. |
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