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CAS No. : | 251107-31-0 | MDL No. : | MFCD11520123 |
Formula : | C12H16ClN | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CHIQMUCBWUBNNK-UHFFFAOYSA-N |
M.W : | 209.72 g/mol | Pubchem ID : | 22379054 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.5 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 65.06 |
TPSA : | 12.03 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) : | -5.64 cm/s |
Log Po/w (iLOGP) : | 2.78 |
Log Po/w (XLOGP3) : | 2.73 |
Log Po/w (WLOGP) : | 2.5 |
Log Po/w (MLOGP) : | 3.21 |
Log Po/w (SILICOS-IT) : | 3.69 |
Consensus Log Po/w : | 2.98 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.05 |
Solubility : | 0.189 mg/ml ; 0.000901 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.64 |
Solubility : | 0.484 mg/ml ; 0.00231 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.63 |
Solubility : | 0.00488 mg/ml ; 0.0000233 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.41 |
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: |
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* 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 |
---|---|---|
33% | To a solution of triphosgene (119 mg, 0.4 mmol) in dichloromethane (10 mL) -60 C was added a solution of 6-amino-2-methylpyridazin-3(2H)-one (100 mg, 0.8 mmol) and pyridine (253 mg, 3.2 mmol) in dichloromethane (5 mL) at under argon. The mixture was stirred at -60 C for 30 min and a solution of 4- (3-chlorobenzyl)piperidine (200 mg, 0.96 mmol) and pyridine (253 mg, 3.2 mmol) in dichloromethane (5 mL) was added at -60 C. The resulting mixture was stirred at 25 C for 16 h. The reaction was quenched with water (30 mL) and the aqueous layer was extracted with dichloromethane (50 mL x 2). The combined organic layers were dried over sodium sulfate, filtered and concentrated under reduced pressure. The crude sample was dissolved in the minimum amount of N,N-dimethylformamide and purified by prep-HPLC (Boston C18, 10 µm, 21 mm x 250 mm column, acetonitrile/10 mM ammonium acetate aqueous solution) to give 4-(3-chlorobenzyl)-N-(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)piperidine- 1-carboxamide (93.7 mg, 0.26 mmol, 33%) as a brown solid.1H NMR (500 MHz, Dimethylsulfoxide-d6) 8.14 (s, 1H), 7.75-7.75 (m, 1H), 7.40 (dd, J1 = 2.5 Hz,J2 = 9.0 Hz, 1H), 7.32 (t, J = 8.0 Hz, 1H), 7.25-7.27 (m, 2H), 7.16 (d, J = 8.0 Hz,1H), 6.33 (d, J = 9.5 Hz, 1H), 4.27 (d, J = 13.5 Hz, 2H), 3.40 (s, 3H), 3.70 (t, J = 12.0 Hz, 2H), 2.50-2.55 (m, 1H), 1.70-1.75 (m,1H), 1.54-1.56 (m, 2H), 1.04-1.12 (m, 2H); LCMS (ESI) m/z: 360.1 [M+H]+. |
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