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CAS No. : | 138377-80-7 | MDL No. : | MFCD09028970 |
Formula : | C5H11ClN2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NLAYLURYAOXTTE-UHFFFAOYSA-N |
M.W : | 150.61 | Pubchem ID : | 19795138 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.8 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 40.62 |
TPSA : | 55.12 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) : | -7.25 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | -0.05 |
Log Po/w (WLOGP) : | -0.36 |
Log Po/w (MLOGP) : | -0.41 |
Log Po/w (SILICOS-IT) : | 0.13 |
Consensus Log Po/w : | -0.14 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.74 |
Solubility : | 27.3 mg/ml ; 0.181 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.66 |
Solubility : | 33.2 mg/ml ; 0.22 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.56 |
Solubility : | 41.3 mg/ml ; 0.274 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.57 |
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 |
---|---|---|
3.41 g | With triethylamine In tetrahydrofuran at 20℃; | To a solution of 3-aminopiperidin-2-one hydrochloride (3.49 g) and triethylamine (6.20 mL) in THF (50 mL) was added di-tert-butyl bicarbonate (6.07 g) at room temperature. The reaction mixture was stirred at room temperature overnight, water was added, and the mixture was extracted with ethyl acetate. The organic layer was separated, washed with water, dried over magnesium sulfate, and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (ethyl acetate/hexane) to give the title compound (3.41 g) .XH NMR (300 MHz, DMSO-d6) δ 1.38 (9H, s) , 1.53-2.03 (4H, m) , 3.09 (2H, brs), 3.68-3.91 (1H, m) , 6.83 (1H, d, J = 8.1 Hz), 7.48 (1H, brs) . |
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