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CAS No. : | 726185-54-2 | MDL No. : | MFCD02179142 |
Formula : | C13H18ClNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CTBDUSKBEWVQOC-UHFFFAOYSA-N |
M.W : | 255.75 | Pubchem ID : | 44607825 |
Synonyms : |
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.46 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 73.48 |
TPSA : | 38.33 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.5 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 3.32 |
Log Po/w (WLOGP) : | 2.36 |
Log Po/w (MLOGP) : | 2.39 |
Log Po/w (SILICOS-IT) : | 2.58 |
Consensus Log Po/w : | 2.13 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.58 |
Solubility : | 0.0672 mg/ml ; 0.000263 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.8 |
Solubility : | 0.0404 mg/ml ; 0.000158 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.69 |
Solubility : | 0.0522 mg/ml ; 0.000204 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.71 |
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 |
---|---|---|
74% | at 20℃; | The mixture of 500 mg (2.069 mmol) of 3-(4-piperidinyl)-benzoic acid-hydrochloride and 10 ml saturated methanolic hydrogen chloride solution was stirred overnight at room temperature. The reaction mixture was concentrated by evaporation in vacuo, the residue was stirred with 3 ml isopropanol, suction filtered, washed with diethyl ether and dried at 60° C. in the circulating air dryer. 390 mg (74percent of theory) of colourless crystals were obtained, Rf 0.34 (EI D). [0490] IR (KBr): 1728 (CO) cm-1 [0491] ESI-MS: (M+H)+=220; [0492] (M+Cl+HCl)=290/292/294 (Cl2) |
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