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CAS No. : | 103855-00-1 | MDL No. : | MFCD03412448 |
Formula : | C11H13BrClN | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VEVVDEKVFXXXGT-UHFFFAOYSA-N |
M.W : | 274.59 | Pubchem ID : | 53407847 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.27 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 70.22 |
TPSA : | 12.03 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.31 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 3.76 |
Log Po/w (WLOGP) : | 3.25 |
Log Po/w (MLOGP) : | 3.25 |
Log Po/w (SILICOS-IT) : | 3.4 |
Consensus Log Po/w : | 2.73 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.16 |
Solubility : | 0.0189 mg/ml ; 0.0000688 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -3.71 |
Solubility : | 0.0541 mg/ml ; 0.000197 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.45 |
Solubility : | 0.00981 mg/ml ; 0.0000357 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.49 |
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 |
---|---|---|
68% | With hydrogenchloride In water for 5 h; Reflux | A mixture of 4-(4-bromophenyl)-piperidin-4-ol (28a, 600 mg, 2.34 mmol) and aqueous hydrochloric acid (6 M, 15mL) was heated at reflux for 5 h and then allowed to cool to room temperature overnight. The crystals that formed were filtered, rinsed with water and then diethyl ether and dried in vacuo to give the title compound (28c) as a white solid (434 mg, 68percent) mp 249-251 °C. δH (CD3OD) 7.54 (d, J 8.5, 2H, H3', H5'), 7.8 (d, J 8.5, 2H, H2', H6'), 6.20 (br s, 1H, H5), 3.88-3.83 (m, 2H, H6), 3.48 (dd, J 6, 6, 2H, H2), 2.85-2.76 (m, 2H, H3). δC (CD3OD) 139.5 (Cq), 136.0 (Cq), 132.8 (CH), 128.0 (CH), 123.0 (Cq), 117.9 (CH), 43.4 (CH2), 42.1 (CH2), 24.7 (CH2). HPLC purity: 99.3percent, tR 6.50 min (isocratic, 40percent B); 99.2percent, tR 9.66 min (gradient). HRMS: C11H13BrN+ requires [M+H]+ 238.0226. Found 238.0235. |
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