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CAS No. : | 176523-95-8 | MDL No. : | MFCD15142861 |
Formula : | C9H18ClNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IPAHPPZMOMRABY-UHFFFAOYSA-N |
M.W : | 207.70 | Pubchem ID : | 69986294 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.89 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 57.97 |
TPSA : | 38.33 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.38 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 1.67 |
Log Po/w (WLOGP) : | 1.36 |
Log Po/w (MLOGP) : | 1.31 |
Log Po/w (SILICOS-IT) : | 1.67 |
Consensus Log Po/w : | 1.2 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.98 |
Solubility : | 2.17 mg/ml ; 0.0104 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.09 |
Solubility : | 1.69 mg/ml ; 0.00815 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.17 |
Solubility : | 1.4 mg/ml ; 0.00673 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.28 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
97% | With hydrogenchloride In ethyl acetate at 20℃; for 3 h; | To a solution of 50 ml of 2.5 M hydrochloric acid in ethyl acetate 24.2 g (84.8 rnmol) of Iferf-butyi 3-ethyl 3-methyipiperidine-i,3-dicarboxyiate was added. The reaction mixture was stirred for 3 h at 20 °C, then 100 rnL of diethyl ether was added. The precipitated crystals werefiltered off, washed with diethyl ether to yield 16.28 g (97 percent) of the title compound. |
97% | With hydrogenchloride In ethyl acetate at 20℃; for 3 h; | To a solution of 50 ml of 2,5 M hydrochloric acid in ethyl acetate 24.2 g (84.8 mmol) of 1- fert-butyl 3 -ethyl 3-methylpiperidine-l,3-dicarboxylate was added. The reaction mixture was stirred for 3 h at 20 °C, then 100 mL of diethyl ether was added. The precipitated crystals were filtered off, washed with diethyl ether to yield 16.28 g (97 percent) of the title compound. Mp.: 119- |
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