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CAS No. : | 1359072-90-4 | MDL No. : | MFCD28347727 |
Formula : | C14H18N2O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZIASXLAHWGMUJC-UHFFFAOYSA-N |
M.W : | 262.30 | Pubchem ID : | 59833300 |
Synonyms : |
|
Num. heavy atoms : | 19 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.43 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 78.44 |
TPSA : | 49.85 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) : | -7.31 cm/s |
Log Po/w (iLOGP) : | 2.61 |
Log Po/w (XLOGP3) : | 0.83 |
Log Po/w (WLOGP) : | 0.57 |
Log Po/w (MLOGP) : | 1.17 |
Log Po/w (SILICOS-IT) : | 1.19 |
Consensus Log Po/w : | 1.27 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.96 |
Solubility : | 2.88 mg/ml ; 0.011 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.46 |
Solubility : | 9.11 mg/ml ; 0.0347 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.83 |
Solubility : | 0.387 mg/ml ; 0.00148 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.48 |
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 |
---|---|---|
80% | With palladium 10% on activated carbon; hydrogen; In methanol; at 20℃; | Step 1: To a solution of benzyl 5-oxo-1,4-diazepane-1-carboxylate (2.06 g, 8.3 mmol) in THF (12mL) at 0 C was added NaH (0.4 g, 10 mmol, 60% dispersion in mineral oil) and the mixture was stirred at 0 C. After 15 min, MeI (2.36 g, 16.6 mmol) was added and the mixture was stirred at 0 C and monitored by LC/MS. After 1 hour, the reaction was quenched by addition of NaHCO3 and the mixture was extracted with DCM. The organic layers were dried over Na2SO4 and solvent was removed to give 2.1 g (96%) of alkylated product.Step 2: To a solution of the above product (2.1 g, 8 mmol) in MeOH (5 mL) was added Pd/C (400 mg, 10%) and the reaction mixture was stirred at r.t. under hydrogen. After completion of the reaction, the mixture was filtered through celite. Solvent was removed under vacuum to give 0.82 g (80%) of 4-methyl-1,4-diazepan-5-one. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
96% | Step 1: To a solution of benzyl 5-oxo-1,4-diazepane-1-carboxylate (2.06 g, 8.3 mmol) in THF (12mL) at 0 C was added NaH (0.4 g, 10 mmol, 60% dispersion in mineral oil) and the mixture was stirred at 0 C. After 15 min, MeI (2.36 g, 16.6 mmol) was added and the mixture was stirred at 0 C and monitored by LC/MS. After 1 hour, the reaction was quenched by addition of NaHCO3 and the mixture was extracted with DCM. The organic layers were dried over Na2SO4 and solvent was removed to give 2.1 g (96%) of alkylated product. Step 2: To a solution of the above product (2.1 g, 8 mmol) in MeOH (5 mL) was added Pd/C (400 mg, 10%) and the reaction mixture was stirred at r.t. under hydrogen. After completion of the reaction, the mixture was filtered through celite. Solvent was removed under vacuum to give 0.82 g (80%) of 4-methyl-1,4-diazepan-5-one. |
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