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CAS No. : | 769944-39-0 | MDL No. : | MFCD08275679 |
Formula : | C15H21ClN2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BYPYEMNCKKTEFT-UHFFFAOYSA-N |
M.W : | 296.79 | Pubchem ID : | 44558599 |
Synonyms : |
|
Num. heavy atoms : | 20 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.53 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 88.0 |
TPSA : | 41.57 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.26 cm/s |
Log Po/w (iLOGP) : | 3.21 |
Log Po/w (XLOGP3) : | 2.61 |
Log Po/w (WLOGP) : | 2.14 |
Log Po/w (MLOGP) : | 2.45 |
Log Po/w (SILICOS-IT) : | 2.47 |
Consensus Log Po/w : | 2.58 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.28 |
Solubility : | 0.155 mg/ml ; 0.000522 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.13 |
Solubility : | 0.219 mg/ml ; 0.000737 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.17 |
Solubility : | 0.0201 mg/ml ; 0.0000676 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.72 |
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 |
---|---|---|
69% | With sodium tetrahydroborate; acetic acid In 1,4-dioxaneHeating / reflux | Solution of 4- (TERT-BUTOXYCARBONYL)-3- (4-CHLOROPHENYL)-PIPERAZIN-2-ONE (500 mg, 1. 6 mmol) and acetic acid (929, U 1, 16 mmol) were added to a refluxed solution of sodium borohydride (608 mg, 16 mmol) in 1, 4-dioxan (5 ml) and reflux was continued. The reaction was quenched by water and extracted with dichloromethane and washed with brine and dried. After removal of the solvent, residue was purified by silica gel column chromatography to give 4- (TERT-BUTOXYCARBONYL)-3- (4-CHLOROPHENYL) piperazine (330 mg, 69percent). 1H-NMR (CDC13) A 1. 46 (9H, s), 2. 76-2. 99 (3H, m), 3. 13 (1H, dd, J=13. 0 Hz, 4. 3 Hz), 3. 45-3. 49 (2H, m), 3. 92 (1H, m), 5. 15 (1H, s), 7. 27-7. 33 (4H, m). |
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