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CAS No. : | 303031-43-8 | MDL No. : | MFCD01788380 |
Formula : | C13H11BrN2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CTVYYGDKDNYJPO-UHFFFAOYSA-N |
M.W : | 291.14 | Pubchem ID : | 835760 |
Synonyms : |
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.08 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 69.42 |
TPSA : | 41.99 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.44 cm/s |
Log Po/w (iLOGP) : | 2.38 |
Log Po/w (XLOGP3) : | 2.31 |
Log Po/w (WLOGP) : | 2.62 |
Log Po/w (MLOGP) : | 2.13 |
Log Po/w (SILICOS-IT) : | 3.08 |
Consensus Log Po/w : | 2.5 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.36 |
Solubility : | 0.127 mg/ml ; 0.000438 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.83 |
Solubility : | 0.431 mg/ml ; 0.00148 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -5.79 |
Solubility : | 0.00047 mg/ml ; 0.00000161 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.69 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
86.5% | With triethylamine; In dichloromethane; at 0 - 20℃; | A solution of 5-bromonicotinic acid (10 g, 49.5 mmol) in SOCI2 (80 mL) was stirred at reflux temperature for 12 hours. SOCI2 was evaporated in vacuum to give <strong>[39620-02-5]5-bromonicotinoyl chloride</strong> <n="130"/>(10.5 g, 95 %). A solution of <strong>[39620-02-5]5-bromonicotinoyl chloride</strong> (2.06 g, 9.4 mmol) and Et3N (15 mL) was stirred in DCM (80 mL), then Benzylamine(l g, 9.4 mmol) was added into the above solution at 0 0C, which was stirred at room temperature for 12 h. The solution was diluted with H2O, and extracted with DCM. The organic layer was washed with brine, dried over NaOSO4, and filtered. The filtrate was evaporated to give N-benzyl-5-bromonicotinamide (2.98 g, 86.5%). MS (m/z) (M*+H): 291 and 293. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: thionyl chloride / 12 h / Reflux 2: triethylamine / dichloromethane / 0 - 20 °C |
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