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CAS No. : | 128372-89-4 | MDL No. : | MFCD17169880 |
Formula : | C10H15NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VOVJZEJLJABSJY-UHFFFAOYSA-N |
M.W : | 197.23 | Pubchem ID : | 66598173 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.6 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 56.32 |
TPSA : | 46.61 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.47 cm/s |
Log Po/w (iLOGP) : | 2.35 |
Log Po/w (XLOGP3) : | 1.46 |
Log Po/w (WLOGP) : | 1.33 |
Log Po/w (MLOGP) : | 0.66 |
Log Po/w (SILICOS-IT) : | 0.74 |
Consensus Log Po/w : | 1.31 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.78 |
Solubility : | 3.24 mg/ml ; 0.0164 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.05 |
Solubility : | 1.78 mg/ml ; 0.00901 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -0.93 |
Solubility : | 23.2 mg/ml ; 0.118 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.14 |
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 |
---|---|---|
88.6% | With dihydrogen peroxide In tetrahydrofuran at 0 - 20℃; for 0.75 h; | [00333] A solution of 30percent H2O2 (2.2 ml_, 36 mmol) was added to a stirring solution of tert-butyl 2-oxo-3-(phenylselanyl)piperidine-1 -carboxylate (4.27 g, 12 mmol) in THF (20 ml_) at 0 °C. The reaction mixture was stirred 15 min at 0 °C and allowed to warm up to room temperature and kept for 30 min. The reaction mixture was then dissolved in CH2CI2 (200 ml_) and washed with a saturated NaHCO3. The organic phase was dried and condensed to compound tert-butyl 2-oxo-5,6-dihydropyridine-1 (2H)-carboxylate (2.1 g, 88.6percent). |
88.6% | With dihydrogen peroxide In tetrahydrofuran at 0 - 20℃; for 0.75 h; | A solution of 30percent H2O2 (2.2 mL, 36 mmol) was added to a stirring solution of tert-butyl 2-oxo-3-(phenylselanyl)piperidine-1-carboxylate (4.27 g, 12 mmol) in THF (20 mL) at 0° C. The reaction mixture was stirred 15 min at 0° C. and allowed to warm up to room temperature and kept for 30 min. The reaction mixture was then dissolved in CH2Cl2 (200 mL) and washed with a saturated NaHCO3. The organic phase was dried and condensed to compound tert-butyl 2-oxo-5,6-dihydropyridine-1(2H)-carboxylate (2.1 g, 88.6percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
38% | Stage #1: With n-butyllithium; diisopropylamine In tetrahydrofuran at -78℃; for 0.25 h; Stage #2: With mukaiyama’s reagent In tetrahydrofuran for 0.5 h; |
Diisopropylamine (1.7 mL, 12.1 mmol) of THF (10 mL)To the solution was added n-butyllithium (6.7 ml, 11.0 mmol) was added dropwise at -78 ° C., and the mixture was stirred for 30 minutes. Compound 34 (2 g, 10.0 mmol) in THF (10 mL) was added dropwise, and the mixture was stirred for 15 minutes. A solution of N-tert-butylbenzenesulfinimidoyl chloride (2.6 g, 12.1 mmol) in THF (5 mL) was added and the mixture was stirred for 30 minutes. Water was added to the reaction solution, the mixture was extracted with ethyl acetate, dried over anhydrous sodium sulfate, and concentrated under reduced pressure. The resulting residue was purified by silica gel chromatography (hexane / ethyl acetate) to give Compound 35 (750 mg, yield: 38percent) as an orange solid. |
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