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CAS No. : | 1690-75-1 | MDL No. : | MFCD06658483 |
Formula : | C8H15NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KYAOKPRJTMFBTQ-UHFFFAOYSA-N |
M.W : | 157.21 | Pubchem ID : | 3616844 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.88 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 46.55 |
TPSA : | 29.54 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.83 cm/s |
Log Po/w (iLOGP) : | 2.22 |
Log Po/w (XLOGP3) : | 0.61 |
Log Po/w (WLOGP) : | 0.12 |
Log Po/w (MLOGP) : | 0.69 |
Log Po/w (SILICOS-IT) : | 0.78 |
Consensus Log Po/w : | 0.88 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.07 |
Solubility : | 13.5 mg/ml ; 0.0857 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.8 |
Solubility : | 24.7 mg/ml ; 0.157 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.82 |
Solubility : | 23.6 mg/ml ; 0.15 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.29 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P264-P270-P301+P312-P330 | UN#: | |
Hazard Statements: | H302 | Packing Group: | |
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 |
---|---|---|
91% | With formaldehyd; formic acid In water for 3 h; Heating / reflux | To a stirred solution of methyl isonipecotate (L. OOG, 7.00 mmol) in methanol (25 ml) was added formic acid (5.52g, 12.00 mmol) and a solution of formaldehyde (2.67g, 35.00 mmol, 40percent aqueous) and the reaction heated at reflux. After 3 hours the reaction was cooled and concentrated under reduced pressure. The aqueous solution was basified with NAHC03 and extracted with DCM (3 x 30 ml), dried (MGSO4) and concentrated under reduced pressure to give a brown liquid (L. OOG, 910-.) ; b (270 MHz; CDC13 ; Me4Si), 1.69-2. 03 (6 H, m), 2.23-2. 32 (4H, m), 2.78- 2.83 (2H, m), 3.68 (3 H, s); M/Z (APCI) 158 (100percent [M+H] +), 126 (33, C7H120N). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | With thionyl chloride In methanol | To a stirred solution of 1-methylisonipecotic acid hydrochloride (178.64 g, 1 mol) in 350 mL of methanol (8 equivalents) was added, dropwise with stirring and cooling (ice-salt bath) to -10° C., 112.8 mL (1.55 equivalents) of thionyl chloride. After completion of the addition (1 hour), the ice-salt bath was removed and the temperature allowed to rise to 40° C. and held at this point for 2 hours. The solution was brought to about pH 8 with sodium carbonate and extracted with methylene chloride. The methylene chloride solution was dried and evaporated to give 136.88 g (87percent) of methyl 1-methylpiperidine-4-carboxylate as a clear liquid. |
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