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CAS No. : | 75291-85-9 | MDL No. : | MFCD13176452 |
Formula : | C6H4BrClN2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NFUOTGWWIKJNQL-UHFFFAOYSA-N |
M.W : | 235.47 | Pubchem ID : | 12629794 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 45.04 |
TPSA : | 55.98 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) : | -6.76 cm/s |
Log Po/w (iLOGP) : | 1.43 |
Log Po/w (XLOGP3) : | 1.38 |
Log Po/w (WLOGP) : | 1.6 |
Log Po/w (MLOGP) : | 0.95 |
Log Po/w (SILICOS-IT) : | 1.84 |
Consensus Log Po/w : | 1.44 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.51 |
Solubility : | 0.733 mg/ml ; 0.00311 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.16 |
Solubility : | 1.63 mg/ml ; 0.00694 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.09 |
Solubility : | 0.191 mg/ml ; 0.000813 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.69 |
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: |
* 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 |
---|---|---|
82% | Stage #1: With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 20℃; for 3 h; Stage #2: at -10 - 20℃; for 18 h; |
Preparation 1775-Bromo-2-chloronicotinamide To a suspension of 5-bromo-2-chloronicotinic acid (20 g, 84.6 mmol) and oxalyl chloride (12.9 g,101.5 mmol) in DCM (500 mL) was added DMF (618 mg, 8.46 mmol) at room temperature. Thereaction effervesced and was stirred for 3 hours before concentrating to half volume in vacuo. The resulting solution was added carefully to a solution of 7N methanolic ammonia (50 mL) in DCM (200 mL) at -10°C, and the reaction was stirred for 18 hours at room temperature. The reaction was concentrated in vacuo, diluted with EtOAc (1 L), washed with water (500 mL), dried over sodium sulphate and concentrated in vacuo. The residue was triturated with cold DCM (200mL) to afford the title compound as a colourless solid (16.3 g, 82percent). 1H NMR (400 MHz, DMSO-d6): O ppm 7.81 (s, 1H), 8.08 (s, 1H), 8.21 (d, 1H), 8.63 (d, 1H). |
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