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CAS No. : | 26905-02-2 | MDL No. : | MFCD03077010 |
Formula : | C11H14ClN | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VKQHTSSNSJIMAL-UHFFFAOYSA-N |
M.W : | 195.69 | Pubchem ID : | 1203613 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.45 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 60.25 |
TPSA : | 12.03 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) : | -5.35 cm/s |
Log Po/w (iLOGP) : | 2.59 |
Log Po/w (XLOGP3) : | 3.02 |
Log Po/w (WLOGP) : | 2.43 |
Log Po/w (MLOGP) : | 2.94 |
Log Po/w (SILICOS-IT) : | 3.37 |
Consensus Log Po/w : | 2.87 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.23 |
Solubility : | 0.115 mg/ml ; 0.000587 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.94 |
Solubility : | 0.226 mg/ml ; 0.00115 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.23 |
Solubility : | 0.0116 mg/ml ; 0.0000594 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.19 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
75.3% | With hydrogen In methanol at 20℃; for 7 h; | 2.19.a 4-(4-chloro-phenyl)-piperidine To a solution of 5.0 g (21.7 mmol) of 4-(4-chloro-phenyl)-1,2,3,6-tetrahydro-pyridine (cf. 2.13.a) in 20 mL methanol are added 500 mg Pd/C. The reaction mixture is stirred for 7 h at ambient temperature and 10 psi hydrogen. After separation of the catalyst the solvent is eliminated using the rotary evaporator. Further purification is carried out by column chromatography on silica gel (eluant: dichloromethane/methanol/ammonia=5:4.9:0.1). Yield: 3.2 (75.3percent of theory); C11H14ClN (M=195.694); calc.: molar peak (M+H)+: 196/198 fnd.: molar peak (M+H)+: 196/198. Rf value: 0.37 (silica gel, dichloromethane/methanol/NH3 5:4.9:0.1). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | With trifluoroacetic acid In dichloromethane at 20℃; | Compound 42.4. 4-(4-Chlorophenyl)piperidine. Into a 250-mL round-bottom flask, was placed a solution of ter/-butyl 4-(4-chlorophenyl)piperidine-l -carboxylate (compound 42.3, 5.00 g, 16.9 mmol) in dichloromethane (100 mL), trifluoroacetic acid (9.6 g, 84 mmol). The resulting solution was stirred overnight at room temperature and then concentrated under reduced pressure. The residue was carefully diluted with ethyl acetate (100 mL) and aqueous sodium bicarbonate was added until a pH of 8 was attained. The resulting mixture was washed with brine (100 mL) and the organic layer was dried (Na2S04), filtered, and concentrated under reduced pressure to yield the title compound as a light yellow solid (2.30 |
70% | With trifluoroacetic acid In dichloromethane at 20℃; | Compound 42.4. 4-(4-Chlorophenyl)piperidine. Into a 250-mL round-bottom flask, was placed a solution of tert-butyl 4-(4-chlorophenyl)piperidine-l-carboxylate (compound 42.3, 5.00 g, 16.9 mmol) in dichloromethane (100 mL), trifluoroacetic acid (9.6 g, 84 mmol). The resulting solution was stirred overnight at room temperature and then concentrated under reduced pressure. The residue was carefully diluted with ethyl acetate (100 mL) and aqueous sodium bicarbonate was added until a pH of 8 was attained. The resulting mixture was washed with brine (100 mL) and the organic layer was dried (Na2S04), filtered, and concentrated under reduced pressure to yield the title compound as a light yellow solid (2.30 9, 70percent). |
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