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CAS No. : | 1189513-51-6 | MDL No. : | MFCD12827552 |
Formula : | C6H3BrClNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KPHRXSNSIGEBSN-UHFFFAOYSA-N |
M.W : | 236.45 | Pubchem ID : | 45933815 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 43.91 |
TPSA : | 50.19 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) : | -6.3 cm/s |
Log Po/w (iLOGP) : | 1.34 |
Log Po/w (XLOGP3) : | 2.03 |
Log Po/w (WLOGP) : | 2.2 |
Log Po/w (MLOGP) : | 0.25 |
Log Po/w (SILICOS-IT) : | 2.08 |
Consensus Log Po/w : | 1.58 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.92 |
Solubility : | 0.283 mg/ml ; 0.0012 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.71 |
Solubility : | 0.459 mg/ml ; 0.00194 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.87 |
Solubility : | 0.316 mg/ml ; 0.00134 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.64 |
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 |
---|---|---|
55 g | Stage #1: With oxalyl dichloride In dichloromethane; N,N-dimethyl-formamide at 20℃; for 3 h; Stage #2: at 10 - 20℃; |
To a slightly cloudy solution of 5-bromo-3-chloro-pyridine-2-carboxylic acid (60 g, 183.2 mmol) in dichloromethane (700 ml) was added dropwise N,N-dimethylformamide (1 ml) and oxalyl chloride (24,9 ml, 286.9 mmol). The cloudy solution was stirred for 3 hours at ambient temperature. Theresulting yellow solution was cooled to 10°C and methanol (30.8 ml, 761.3 mmol) was added dropwise to the mixture, keeping the temperature between 15° and 20°C. The solution was stirred overnight at ambient temperature. After neutralisation with an aqueous saturated solution of sodium hydrogen carbonate, the organic layer was washed with brine, dried over sodium sulfate, filtrated and evaporated to give methyl 5-bromo-3-chloro-pyridine-2-carboxylate (55 g) as a yellow solid, which was used without further purification. LCMS (method B): 250/252/254 (M+1), retention time 1.12 mm. |
55 g | Stage #1: With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 20℃; for 3 h; Stage #2: at 10 - 20℃; |
To a slightly cloudy solution of 5-bromo-3-chloro-pyridine-2-carboxylic acid (60 g, 183.2 mmol) indichloromethane (700 ml) was added dropwise N,N-dimethylformamide (1 ml) and oxalylchloride (24,9ml, 286.9 mmol). The cloudy solution was stirred for 3 hours at ambient temperature. The resulting yellow solution was cooled to 10°C and methanol (30.8 ml, 761.3 mmol) was added dropwise to the mixture, keeping the temperature between 15° and 20°C. The solution was stirred overnight at ambient temperature. After neutralisation with an aqueous saturated solution of sodium hydrogencarbonate, the organic layer was washed with brine, dried over sodium sulfate, filtrated and evaporated to give methyl 5-bromo-3-chloro-pyridine-2-carboxylate (55 g) as a yellow solid, which was used without further purification. LCMS (method 2): 250/252/254 (M+1), retention time 1.12 mm. |
55 g | Stage #1: With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 20℃; for 3 h; Stage #2: at 10 - 20℃; |
Step 1: Preparation of methyl 5-bromo-3-chloro-pyridine-2-carboxylate To a slightly cloudy solution of 5-bromo-3-chloro-pyridine-2-carboxylic acid (60 g, 183.2 mmol) in dichloromethane (700 ml) was added dropwise N,N-dimethylformamide (1 ml) and oxalylchloride (24,9 ml, 286.9 mmol). The cloudy solution was stirred for 3 hours at room temperature. The resulting yellow solution was cooled to 10°C and methanol (30.8 ml, 761.3 mmol) was added dropwise to the mixture, keeping the temperature between 15° and 20°C. The solution was stirred overnight at room temperature. After neutralisation with an aqueous saturated solution of sodium hydrogen carbonate, the organic layer was washed with brine, dried over sodium sulfate, filtrated and evaporated to give methyl 5-bromo-3-chloro-pyridine-2-carboxylate (55 g) as a yellow solid, which was used without further purification. LCMS (method 2): 250/252/254 (M+1)+ , retention time 1.12 min. |
55 g | Stage #1: With oxalyl dichloride In dichloromethane; N,N-dimethyl-formamide at 10 - 20℃; for 3 h; Stage #2: at 15 - 20℃; |
To a slightly cloudy solution of 5-bromo-3-chloro-pyridine-2-carboxylic acid (60 g, 183.2 mmol) in dichloromethane (700 ml) was added dropwise N,N-dimethylformamide (1 ml) and oxalylchloride (24,9 ml, 286.9 mmol). The cloudy solution was stirred for 3 hours at ambient temperature. The resulting yellow solution was cooled to 10°C and methanol (30.8 ml, 761 .3 mmol) was added dropwise to the mixture, keeping the temperature between 15° and 20°C. The solution was stirred overnight at ambient temperature. After neutralization with an aqueous saturated solution of sodium hydrogen carbonate, the organic layer was washed with brine, dried over sodium sulfate, filtrated and evaporated to give methyl 5- bromo-3-chloro-pyridine-2-carboxylate (55 g) as a yellow solid, which was used without further purification. LCMS (method 2): 250/252/254 (M+1 )+, retention time 1 .12 min. |
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