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CAS No. : | 104566-41-8 | MDL No. : | MFCD15732122 |
Formula : | C14H16ClNO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OOQQYQQLMPJNJB-UHFFFAOYSA-N |
M.W : | 249.74 | Pubchem ID : | 19744718 |
Synonyms : |
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 72.06 |
TPSA : | 35.25 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.37 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 3.45 |
Log Po/w (WLOGP) : | 3.22 |
Log Po/w (MLOGP) : | 2.94 |
Log Po/w (SILICOS-IT) : | 3.03 |
Consensus Log Po/w : | 2.53 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.82 |
Solubility : | 0.0378 mg/ml ; 0.000151 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.87 |
Solubility : | 0.0336 mg/ml ; 0.000134 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -5.11 |
Solubility : | 0.00193 mg/ml ; 0.00000773 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.72 |
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 |
---|---|---|
79% | With hydrogenchloride In dichloromethane at 20℃; for 1 h; | To the compound (1.6 g, 7.6 mmol) obtained in step 204 2 was added 3 mol/L 206 hydrogen chloride(dichloromethane solution, 5 mL), and the mixture was stirred at room temperature for 1 hr, and concentratedunder reduced pressure to give the 207 title compound ( 1.5 g , 6.0 mmol, 79percent). MS(ESI) m/z 214 (M+H)+ 1H NMR (400 MHz, CD3OD): δ7.47-7.30 (m, 6H), 7.09 (s, 1H), 7.01-6.99 (m, 2H), 5.12 (s, 2H), 3.95 (s,2H) . |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
40% | With sodium borohydrid In ethanol; ammonia; water | REFERENTIAL EXAMPLE 1 Production of 3-benzyloxybenzylamine hydrochloride Three hundred milligrams of 3-benzyloxybenzaldehyde was dissolved in 15percent ammonia/ethanol, and the solution was stirred for 3 hours. Then, 100 mg of sodium borohydride was added, and the mixture was stirred for 1 hour. The reaction mixture was distilled under reduced pressure, and 20 ml of water and 20 ml of ethyl ether were added. The organic layer was separated, washed with a saturated aqueous sodium chloride solution and dried over anhydrous sodium sulfate. The desiccant was removed by filtration, and the solvent was evaporated. The residue was recrystallized from a mixture of tetrahydrofuran and ethyl ether containing hydrogen chloride to give 140 mg (yield 40percent) of the captioned compound as colorless scales having a melting point of 155° to 159° C. |
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