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CAS No. : | 3816-66-8 | MDL No. : | MFCD08361769 |
Formula : | C8H7NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UXNPMDKLHYMKBZ-UHFFFAOYSA-N |
M.W : | 133.15 | Pubchem ID : | 17750920 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 38.15 |
TPSA : | 44.02 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 : | Yes |
Log Kp (skin permeation) : | -5.89 cm/s |
Log Po/w (iLOGP) : | 1.55 |
Log Po/w (XLOGP3) : | 1.72 |
Log Po/w (WLOGP) : | 1.57 |
Log Po/w (MLOGP) : | 1.12 |
Log Po/w (SILICOS-IT) : | 1.78 |
Consensus Log Po/w : | 1.55 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.19 |
Solubility : | 0.854 mg/ml ; 0.00641 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.26 |
Solubility : | 0.731 mg/ml ; 0.00549 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.26 |
Solubility : | 0.73 mg/ml ; 0.00548 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.21 |
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 |
---|---|---|
93.6% | With hydrogen In methanol | Pd/C (476 mg) was added to a stirred solution of 3-benzyloxy-4-methyl-benzonitrile (2.46 g, 11.0 mmol) in MeOH (25 mL) in an inert atmosphere and stirring was continued under H2 gas atmosphere at ambient temperature, overnight. The reaction mixture was filtered through celite. The filtrate collected was concentrated under reduced pressure to afford 1.367 g (93.6percent Yield) of 3-hydroxy-4-methyl-benzonitrile. |
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