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CAS No. : | 50461-59-1 | MDL No. : | MFCD04117758 |
Formula : | C10H14N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VVJAZRLYMFLGML-UHFFFAOYSA-N |
M.W : | 178.23 | Pubchem ID : | 4989167 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.5 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 54.08 |
TPSA : | 45.15 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.47 cm/s |
Log Po/w (iLOGP) : | 1.52 |
Log Po/w (XLOGP3) : | -0.12 |
Log Po/w (WLOGP) : | 0.16 |
Log Po/w (MLOGP) : | 0.29 |
Log Po/w (SILICOS-IT) : | 1.7 |
Consensus Log Po/w : | 0.71 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.14 |
Solubility : | 12.8 mg/ml ; 0.0716 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.37 |
Solubility : | 75.2 mg/ml ; 0.422 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.88 |
Solubility : | 0.237 mg/ml ; 0.00133 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.56 |
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 |
---|---|---|
81% | With ammonium formate In methanol; water at 68℃; | 2. A catalytic amount of 10percent Pd/C, ammonium formate solution (22.7 g in 50 ml of water) was added to a solution of stage 2 (32 g) in methanol (200 ml), and the mixture was heated overnight at 68° C. The reaction mixture was filtered off over Celite, the solvent was removed in vacuo, and the residue was washed with acetone (100 ml). Yield: 17 g (81percent) |
81% | With ammonium formate In methanol; water at 68℃; | Stage (ii): 4-(Pyridin-3-yl)piperidin-4-ol (Apparatus: 1 l three-necked flask with condenser) Palladium on charcoal (10percent, catalytic amount) was added to a solution of 1-benzyl-4-(pyridin-3-yl)piperidin-4-ol (32 g) in methanol (220 ml), followed by ammonium formate solution (22.7 g in 50 ml of water). The reaction mixture was refluxed at 68° C. overnight. Thin layer chromatography control: 20percent methanol in chloroform. The mixture was filtered over Celite and the filtrate was concentrated in vacuo. The residue was washed with acetone (100 ml) in order to obtain the desired compound in a pure form. Yield: 17.3 g (81percent) |
81.3% | With ammonium formate In methanol; water at 68℃; Reflux | (ii) (Apparatus: 1-litre three-necked flask with cooler). To a solution of 1-benzyl-4-(pyridin-3-yl)piperidin-4-ol (32 g) in methanol (220 ml) there was added palladium-on-carbon (10percent, catalytic amount), followed by ammonium formate solution (22.7 g in 50 ml of water). The reaction mixture was refluxed overnight at 68° C. Monitoring by thin-layer chromatography: 20percent methanol in chloroform. The mixture was filtered over Celite, and the filtrate was concentrated in vacuo. The residue was washed with acetone (100 ml) to give the desired compound in clean form. Yield: 17.3 g (81.3percent). |
81.3% | With ammonium formate In methanol; water at 68℃; | (Apparatus: 1-l three-necked flask with cooler) Palladium on carbon (10percent, catalytic amount) followed by ammonium formate solution (22.7 g in 50 ml water) was added to a solution of 1-benzyl-4-(pyridin-3-yl)piperidin-4-ol (32 g) in methanol (220 ml). The reaction mixture was refluxed overnight at 68° C. Analysis by thin-layer chromatography: 20percent methanol in chloroform. The mixture was filtered over celite and the filtrate concentrated to small volume under vacuum. The residue was washed with acetone (100 ml) in order to obtain the desired compound in a clean state. Yield: 17.3 g (81.3percent) |
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