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CAS No. : | 35794-84-4 | MDL No. : | MFCD00100432 |
Formula : | C9H7NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HSZUUVJFZOGAMB-UHFFFAOYSA-N |
M.W : | 161.16 | Pubchem ID : | 12332832 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.11 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 43.37 |
TPSA : | 61.09 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) : | -6.05 cm/s |
Log Po/w (iLOGP) : | 1.34 |
Log Po/w (XLOGP3) : | 1.73 |
Log Po/w (WLOGP) : | 1.47 |
Log Po/w (MLOGP) : | 0.47 |
Log Po/w (SILICOS-IT) : | 1.66 |
Consensus Log Po/w : | 1.33 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.23 |
Solubility : | 0.942 mg/ml ; 0.00585 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.63 |
Solubility : | 0.378 mg/ml ; 0.00235 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.23 |
Solubility : | 0.942 mg/ml ; 0.00585 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.43 |
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 |
---|---|---|
45% | at 180 - 185℃; for 3 h; | Further, the phenyl acetate was subjected to Fries Migration conditions, i.e, by heating at 180-185° C. with aluminum chloride for 3 hours, and the desired product Vc was isolated in 45percent yield. |
45% | at 180 - 185℃; for 3 h; | 3. 2-hydroxy-5-cyanoacetophenone was obtained by acylation of 3- cyanophenol and carrying out Fries Migration. Acylation was achieved by treating the cyanophenol with acetic anhydride in the presence of catalytic amount of concentrated sulphuric acid leading to 59percent of the pure acetylated product. Further, the phenyl acetate was subjected to Fries Migration conditions, i.e, by heating at 180-185 0C with aluminium chloride for 3 h and the desired product Vc was isolated in 45 percent yield. |
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