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CAS No. : | 26114-12-5 | MDL No. : | MFCD00600398 |
Formula : | C11H14O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CNMLOXDIFVZRNO-UHFFFAOYSA-N |
M.W : | 178.23 g/mol | Pubchem ID : | 3936218 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.36 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 52.57 |
TPSA : | 37.3 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) : | -5.26 cm/s |
Log Po/w (iLOGP) : | 1.93 |
Log Po/w (XLOGP3) : | 3.0 |
Log Po/w (WLOGP) : | 2.27 |
Log Po/w (MLOGP) : | 2.58 |
Log Po/w (SILICOS-IT) : | 2.73 |
Consensus Log Po/w : | 2.5 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.91 |
Solubility : | 0.218 mg/ml ; 0.00122 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.45 |
Solubility : | 0.0636 mg/ml ; 0.000357 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.37 |
Solubility : | 0.076 mg/ml ; 0.000427 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.27 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | Packing Group: | N/A |
GHS Pictogram: |
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* 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 |
---|---|---|
76% | for 4 h; Reflux | 2-(4-propylphenyl)acetonitrile (41.0 mg, 0.257 mmol) was dissolved in 1 mL of 30percent aqueous sodium hydroxidesolution and stirred under reflux condition for 4 hours. Upon completion of the reaction, the reaction solution was acidifiedby adding 3 mL of 10percent aqueous hydrogen chloride solution and extracted with diethyl ether (3 mL33). The organic layerthus obtained was treated with anhydrous magnesium sulfate to remove water. The precipitate was filtered out and theresulting solution was concentrated by distillation under reduced pressure and purified by column chromatography toobtain 34.8 mg (0.195 mmol, 76percent) of the desired compound (balance unit of tag β).[0095] 1H NMR (300 MHz, CDCl3): d 7.24-7.13 (m, 4H), 3.16 (s, 2H), 2.58 (t, 2H, J = 7.3 Hz), 1.70-1.58 (m, 2H), 0.95(t, 3H, J = 7.4 Hz). |
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