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CAS No. : | 14804-38-7 | MDL No. : | MFCD00143259 |
Formula : | C9H11BrO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MMARFGDTMJBIBK-UHFFFAOYSA-N |
M.W : | 215.09 | Pubchem ID : | 278654 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 50.57 |
TPSA : | 9.23 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.26 cm/s |
Log Po/w (iLOGP) : | 2.68 |
Log Po/w (XLOGP3) : | 3.31 |
Log Po/w (WLOGP) : | 3.07 |
Log Po/w (MLOGP) : | 3.17 |
Log Po/w (SILICOS-IT) : | 3.42 |
Consensus Log Po/w : | 3.13 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.6 |
Solubility : | 0.0545 mg/ml ; 0.000253 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.18 |
Solubility : | 0.142 mg/ml ; 0.000661 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.16 |
Solubility : | 0.0149 mg/ml ; 0.0000695 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.39 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-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 |
---|---|---|
97% | at 136℃; | 5-Bromo-2-methoxy-l,3-dimethylbenzene (294 mL, 1841.12 mmol) and copper(I) cyanide (196 g, 2189.09 mmol) were added to N,N-dimethylformamide (1700 mL) and the resulting mixture heated at 136 0C overnight. The mixture was allowed to attain r.t. and then poured into a solution of ammonia (25percent in water, 1 L) and water (1 L). Toluene (2 L) was added and the mixture was stirred for 20 min, then the organic phase was separated, filtered and concentrated. The residue was purified by gradient column chromatography over silica, eluting with 0-50percent ethylacetate in heptanes. The desired fractions were evaporated to give the title compound (289 g, 97percent yield): 1H-NMR (500 MHz, CDCl3) δ 2.43 (s, 7 H), 3.89 (s, 3 H), 7.46 (s, 2 H); MS (CI+) m/z 162 [M+ 1]+. |
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