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CAS No. : | 54923-31-8 | MDL No. : | MFCD03427653 |
Formula : | C6H6BrNO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UJHCRBDEJPQFIA-UHFFFAOYSA-N |
M.W : | 188.02 | Pubchem ID : | 2734417 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.17 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 38.93 |
TPSA : | 33.12 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) : | -6.08 cm/s |
Log Po/w (iLOGP) : | 1.76 |
Log Po/w (XLOGP3) : | 1.92 |
Log Po/w (WLOGP) : | 1.86 |
Log Po/w (MLOGP) : | 1.33 |
Log Po/w (SILICOS-IT) : | 2.02 |
Consensus Log Po/w : | 1.78 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.71 |
Solubility : | 0.368 mg/ml ; 0.00196 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.24 |
Solubility : | 1.08 mg/ml ; 0.00577 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.69 |
Solubility : | 0.383 mg/ml ; 0.00204 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.48 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H319 | 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 |
---|---|---|
63% | Stage #1: With silver carbonate In chloroform at 20℃; Stage #2: With triethylamine In chloroform for 1.5 h; |
Example 3 3-(2,5-Dimethyl-6-oxo-1 6-dihydropyridin-3-(at)l)benzonitrile Step 1: 3-Bromo-6-methoxy-2-methylpyridine: A mixture of 5-bromo-6-methyl-1H-pyridin- 2-one (5.5 g, 29 mmol), silver carbonate (10.89 g, 39 mmol), iodomethane (13.6 mL, 217 mmol) and chloroform (115 mL) is stirred overnight in the dark at room temperature. Triethylamine (10 mL) is added and stirring continued for 1.5 hr. The reaction mixture is filtered through a pad of Hi-Flo and the filtrate is washed with water (100 mL), dried, filtered and concentrated. The residue is purified by filtration through a pad of silica gel washing with cyclohexane-20percent ethyl acetate. The solvent is concentrated to afford 3-bromo-6-methoxy-2- methylpyridine (3.7 g, 63percent yield) as an oil. LC/MS RT 3.76 min; MS m/e = 202/204 (M); NMR (CDCl3) 7.6 (1H, d), 6.43 (lH, d), 3.89 (3H, s), 2.57 (3H, s). |
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