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CAS No. : | 53400-41-2 | MDL No. : | MFCD03839916 |
Formula : | C9H9NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YHHBKPWMEXGLKE-UHFFFAOYSA-N |
M.W : | 147.17 | Pubchem ID : | 3016811 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 42.09 |
TPSA : | 29.96 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) : | -6.49 cm/s |
Log Po/w (iLOGP) : | 1.56 |
Log Po/w (XLOGP3) : | 0.99 |
Log Po/w (WLOGP) : | 1.6 |
Log Po/w (MLOGP) : | 0.78 |
Log Po/w (SILICOS-IT) : | 2.53 |
Consensus Log Po/w : | 1.49 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.78 |
Solubility : | 2.44 mg/ml ; 0.0166 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.21 |
Solubility : | 9.12 mg/ml ; 0.062 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.0 |
Solubility : | 0.147 mg/ml ; 0.000998 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.81 |
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 |
---|---|---|
77% | With tert.-butylhydroperoxide; manganese(II) triflate In water at 20℃; for 24 h; | 0.883 mg of Mn (OTf) 2 (0.5 molpercent), 67 mg of 5,6,7,8-tetrahydroquinoline, 0.35 g of a 65percent aqueous TBHP solution, 2.5 ml of water, was added in turn to a 25 mL round bottom flask, in the air at room temperature for 24 hours, the reaction solution was extracted with 3 x 5 mL of ethyl acetate, the ethyl acetate layer was collected, dried over anhydrous sodium sulfate, filtered, evaporation of ethyl acetate, petroleum ether and ethyl acetate (5: 1, v / v) as the eluent, the product 5,6,7,8-tetrahydroquinolin-5-one (56.6 mg) was isolated by silica gel column chromatography, light yellow liquid, yield 77percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
7% | for 16 h; Heating / reflux | A mixture of 3-aminocyclohex-2-enone (100 mmol), 1 ,1 , 3,3- tetraethoxypropane (1 10 mmol), and 4-methylbenzenesulfonic acid (2.91 mmol) is diluted with λ/,λ/-dimethylformamide (40 ml_) and the reaction mixture is heated at reflux for 16 h. The reaction mixture is allowed to cool to rt, neutralized with sodium bicarbonate, diluted with water (400 ml_), and is extracted with ethyl acetate (3 x 100 ml_). The combined organic layers are dried (sodium sulfate) and concentrated. The residue is purified by chromatography (10/1 petroleum ether/ethyl acetate) to provide 5,6,7,8-tetrahydroquinolin-5-one in 7percent yield as a colorless oil. |
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