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CAS No. : | 4532-33-6 | MDL No. : | MFCD18452402 |
Formula : | C14H13NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HDETUOZJFUNSKG-UHFFFAOYSA-N |
M.W : | 211.26 | Pubchem ID : | 375150 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 13 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 67.26 |
TPSA : | 25.02 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -4.95 cm/s |
Log Po/w (iLOGP) : | 2.44 |
Log Po/w (XLOGP3) : | 3.72 |
Log Po/w (WLOGP) : | 3.64 |
Log Po/w (MLOGP) : | 2.71 |
Log Po/w (SILICOS-IT) : | 4.04 |
Consensus Log Po/w : | 3.31 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.03 |
Solubility : | 0.0198 mg/ml ; 0.0000936 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -3.94 |
Solubility : | 0.0244 mg/ml ; 0.000116 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -5.48 |
Solubility : | 0.0007 mg/ml ; 0.00000331 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 1.67 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335-H413 | 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 |
---|---|---|
79% | With lithium aluminium tetrahydride; In diethyl ether; dichloromethane; at 25℃; for 4.0h;Inert atmosphere; | A mixture of 2 (40 mg, 0.156 mmol) and LiAlH4 (18 mg, 0.47 mmol) in a mixture of CH2Cl2-diethylether (20 mL, 1:1) was stirred at 25 C under nitrogen for 4 h. The reaction was quenched with 2 N HCl (10 mL). The reaction mixture was extracted with dichloromethane (20 mL x 3), and combined organic layer was dried over sodium sulfate. The solvent was removed under vacuum and the residue was purified by column chromatography (silica gel,2 % ethyl acetate in hexane) to give 4 [81] (26 mg, 79 %) as a pale yellow syrup, 1H NMR (400 MHz, CDCl3) delta 8.06 (br s, 1H), 7.93 (d, J = 8.0 Hz, 1H), 7.38 (s, 1H), 7.33-7.27 (m, 2H), 7.14-7.08 (m, 1H), 6.64 (s, 1H), 3.89 (s, 3H), 2.44 (s, 3H); 13C NMR (100 MHz, CDCl3) delta 144.29, 138.42, 128.40, 126.95, 124.45, 123.28, 122.49, 119.40, 118.10, 111.48, 109.86, 106.64, 54.42, 20.88; IR (Neat) numax 3037.36, 2978.16, 1605.85, 1030.91, 831.93 cm-1; MS: m/z 212.0 (M + H)+. |
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