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CAS No. : | 193538-28-2 | MDL No. : | MFCD03371469 |
Formula : | C12H16N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JFEQWWLLXPMZIL-UHFFFAOYSA-N |
M.W : | 220.27 g/mol | Pubchem ID : | 3451783 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.5 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 64.51 |
TPSA : | 53.43 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -8.74 cm/s |
Log Po/w (iLOGP) : | 1.77 |
Log Po/w (XLOGP3) : | -1.54 |
Log Po/w (WLOGP) : | 0.85 |
Log Po/w (MLOGP) : | 0.73 |
Log Po/w (SILICOS-IT) : | 1.31 |
Consensus Log Po/w : | 0.62 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.31 |
Solubility : | 107.0 mg/ml ; 0.484 mol/l |
Class : | Very soluble |
Log S (Ali) : | 0.92 |
Solubility : | 1850.0 mg/ml ; 8.41 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -2.31 |
Solubility : | 1.09 mg/ml ; 0.00495 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.65 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
With sodium hydroxide In methanol; dichloromethane | 123.2 Step 2. Step 2. 1-(pyridin-2-ylmethyl)piperidine-4-carboxylic acid Ethyl 1-(pyridin-2-ylmethyl)piperidine-4-carboxylate (6.08 g) was hydrolyzed with 40% sodium hydroxide (3.7 ml) in methanol (50 ml) as described in Example 120, Step 2. After isolation the title compound was obtained as a pale green foam, (5.01 g, 93%). A portion of the material was shown to crystallize from dichloromethane to give a colourless crystalline solid; νmax (KBr) 1685 (br), 1601 and 1463 cm-1; MS(ES) m/z 221 (MH)+. |
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