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CAS No. : | 116026-95-0 | MDL No. : | MFCD02683209 |
Formula : | C11H14N2O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YLKONQAWPOHLPX-UHFFFAOYSA-N |
M.W : | 222.24 | Pubchem ID : | 14177126 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.36 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 59.87 |
TPSA : | 68.29 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) : | -6.64 cm/s |
Log Po/w (iLOGP) : | 1.9 |
Log Po/w (XLOGP3) : | 1.43 |
Log Po/w (WLOGP) : | 2.05 |
Log Po/w (MLOGP) : | 0.21 |
Log Po/w (SILICOS-IT) : | 1.35 |
Consensus Log Po/w : | 1.39 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.07 |
Solubility : | 1.91 mg/ml ; 0.00858 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.47 |
Solubility : | 0.754 mg/ml ; 0.00339 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.93 |
Solubility : | 0.26 mg/ml ; 0.00117 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.36 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
60% | Stage #1: With n-butyllithium In tetrahydrofuran; pentane at -78 - -20℃; for 1.75 h; Stage #2: at -15 - 20℃; |
A solution of tert-butyl pyridin-3-ylcarbamate (17.7 g, 91.1 mmol) in THF (300 mL) was cooled to -78 0C and treated with 1.70 M te^butyllithium in pentane (129 mL). Upon completion of the addition, the reaction was stirred at -78 0C for an additional 15 min and then at -20 0C for 1.5 h. 1-piperidinecarboxaldehyde (30.4 mL, 0.273 mol) was added while the temperature was maintained below at -15 0C, and then the mixture was allowed to stir at room temperature overnight. The solution was cooled to 0 0C and was quenched by the addition of 1 M HCl to bring the pH to 2. Solid Na2CO3 was then added to adjust the pH to 7. The solution was extracted with ethyl acetate three times, and the combined organic solutions were washed with water (3x) and brine. The organic layer was dried, filtered, and volatiles evaporated. The residue was purified by silica gel chromatography (50percent ethyl EPO <DP n="106"/>acetate/hexanes) to give the desired product as a yellow solid (12.2 g, 60percent). LCMS for CnH15N2O3 (M+H)+: m/z = 223.1. |
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