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CAS No. : | 128071-86-3 | MDL No. : | MFCD09839276 |
Formula : | C6H5BrClN | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XOHGSWUURFCOIL-UHFFFAOYSA-N |
M.W : | 206.47 | Pubchem ID : | 29919380 |
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) : | 2.07 |
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 : | 2.61 |
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 : | 1.69 |
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 |
---|---|---|
97.2% | Stage #1: With lithium diisopropyl amide In tetrahydrofuran at -70℃; for 1 h; Stage #2: at -70℃; for 0.833333 h; |
4-bromo-2-chloropyridine (5 g, 26.19 mmol, 1.0 eq.) was dissolved in 30 ml of dry tetrahydrofuran, and under conditions of -70 °C, slowly added dropwise a freshly prepared lithium diisopropylamide solution (50 ml, 28.8 mmol, 1.1 equiv.). Kept at -70 °C, after reaction for one hour, iodomethane (4.087 g, 28.8 mmol, 1.1 eq). After 50 minutes reaction at low temperature, quenched with saturated sodium bicarbonate solution, the reaction, extracted with ethyl acetate, the organic phase was dried over anhydrous sodium sulfate, and concentrated to give a solid compound 4-bromo-2-chloro-3-methylpyridine (5.22 g, yield: 97.2percent). |
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