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CAS No. : | 478832-05-2 | MDL No. : | MFCD09743237 |
Formula : | C11H15ClN2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BWOHUVMBCGXODG-UHFFFAOYSA-N |
M.W : | 226.70 | Pubchem ID : | 18541766 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.36 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 65.21 |
TPSA : | 46.33 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) : | -7.08 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 0.85 |
Log Po/w (WLOGP) : | 1.02 |
Log Po/w (MLOGP) : | 1.18 |
Log Po/w (SILICOS-IT) : | 1.18 |
Consensus Log Po/w : | 0.84 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.95 |
Solubility : | 2.57 mg/ml ; 0.0113 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.41 |
Solubility : | 8.9 mg/ml ; 0.0392 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.55 |
Solubility : | 0.64 mg/ml ; 0.00282 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.79 |
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 |
---|---|---|
99% | With hydrogenchloride In tetrahydrofuran; 1,4-dioxane at 20℃; | In tetrahydrofuran (6 ml) was dissolved tert-butyl 1-benzyl-5-oxo-3-pyrrolidinylcarbamate (480 mg, 1.65 mmol), followed by adding thereto 4N-hydrogen chloride/dioxane (6.0 ml, 24 mmol), and the resulting mixture was stirred overnight at room temperature. After completion of the reaction, diethyl ether (35 ml) was added to the reaction solution, and the resulting mixture was stirred at room temperature for 30 minutes and the precipitate was collected by filtration. The precipitate was washed with diethyl ether and dried to obtain 4-amino-1-benzyl-2-pyrrolidinone hydrochloride (380 mg, 99percent).1H-NMR (DMSO-d6) δ; 2.23 (1H, dd, J=4.0, 17.2Hz), 2.76 (1H, dd, J=8.6, 17.2Hz), 3.22 (1H, dd, J=4.0, 10.8Hz), 3.53 (1H, dd, J=7.7, 10.8Hz), 3.89 (1H, bs), 4.30 (1H, d, J=15.0Hz), 4.45 (1H, d, J=15.0Hz), 7.30 (5H, m), 8.32 (2H, bs). |
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