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CAS No. : | 29241-60-9 | MDL No. : | MFCD03095093 |
Formula : | C6H5BrClN | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 206.47 | Pubchem ID : | - |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.17 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 41.91 |
TPSA : | 12.89 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.52 cm/s |
Log Po/w (iLOGP) : | 2.15 |
Log Po/w (XLOGP3) : | 2.87 |
Log Po/w (WLOGP) : | 2.81 |
Log Po/w (MLOGP) : | 2.18 |
Log Po/w (SILICOS-IT) : | 3.14 |
Consensus Log Po/w : | 2.63 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.42 |
Solubility : | 0.0782 mg/ml ; 0.000379 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.8 |
Solubility : | 0.327 mg/ml ; 0.00158 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.89 |
Solubility : | 0.0268 mg/ml ; 0.00013 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.67 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
78% | With trichlorophosphate In dichloromethane; N,N-dimethyl-formamide | EXAMPLE 11B 5-bromo-2-chloro-3-methylpyridine The product from Example 11A (4.1 g, 221.8 mmol) in DMF (40 mL) was treated with phosphorus oxychloride (10 g, 65.4 mmol) dropwise at 0° C. After heating at 120° C. for 2 hours, the mixture was cooled and poured onto ice/water. The mixture was made basic with NH4OH, filtered, and the filtercake washed with ice water. The obtained solid was dissolved in dichloromethane (100 mL), washed with brine, and dried (MgSO4). The dried solution was filtered through a pad of silica using dichloromethane and the filtrate concentrated to provide the title compound as a white solid (3.48 g, 78percent yield): 1H NMR (CDCl3, 300 MHz) δ 2.39 (s, 3H), 7.70 (m, 1H), 8.31, d, J=3 Hz, 1H). |
78% | With trichlorophosphate In DMF (N,N-dimethyl-formamide) at 0 - 120℃; for 2 h; | The product from Example 49A (4.1 g, 221.8 mmol) in DMF (40 mL) was treated with phosphorous oxychloride (10 g, 65.4 mmol) dropwise at 0 °C. The resulting solution was heated at 120 °C for 2 hours, cooled and poured onto ice/H2O. The mixture was made basic with NH4OH. The precipitate was filtered, washed with ice water, dissolved in dichloromethane (100 mL), washed with brine, and dried (MgSO4). The solution was filtered through a pad of silica (dichloromethane) and concentrated to leave the title compound as a white solid (3.48 g, 78percent). MS (DCI/NH3) m/z 348 (M+H)+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
81% | Reflux | [1120] To a solution of NaOMe (5.29 g, 98 mmol) in MeOH (500 mL) was added XLV1 (10 g, 49 mmol) by portionwise. The reaction mixture was heated to reflux overnight. The solution was cooled, quenched with water slowly, extracted with PE (100 mL x3). The combined organic layer was washed with brine and concentrated to give XLV-2 (8.0 g, 81percent yield) as a white solid. |
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