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CAS No. : | 485-61-0 | MDL No. : | MFCD00236478 |
Formula : | C17H13NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | COBBNRKBTCBWQP-UHFFFAOYSA-N |
M.W : | 279.29 | Pubchem ID : | 353825 |
Synonyms : |
Rutamine
|
Num. heavy atoms : | 21 |
Num. arom. heavy atoms : | 16 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 80.97 |
TPSA : | 40.46 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -5.77 cm/s |
Log Po/w (iLOGP) : | 2.88 |
Log Po/w (XLOGP3) : | 3.15 |
Log Po/w (WLOGP) : | 2.93 |
Log Po/w (MLOGP) : | 1.98 |
Log Po/w (SILICOS-IT) : | 3.46 |
Consensus Log Po/w : | 2.88 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.05 |
Solubility : | 0.0247 mg/ml ; 0.0000883 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -3.67 |
Solubility : | 0.0598 mg/ml ; 0.000214 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -5.44 |
Solubility : | 0.00102 mg/ml ; 0.00000366 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.55 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
95% | With potassium carbonate In N,N-dimethyl-formamide at 80℃; for 5 h; Inert atmosphere | To a stirred solution of 2-benzo[1,3]dioxol-5-yl-1H-quinolin-4-one (6) (100 mg, 0.37 mmol) in N,N-Dimethyl formamide (5 mL) at room temperature under a dry N2 atmosphere, potassium carbonate (156 mg, 1.1 mmol) and methyl iodide (80 mg, 0.56 mmol) were added at room temperature. The reaction mixture was heated and stirred at 80 °C for 5 h. After completion (monitored by TLC), the mixture was then quenched with water and extracted with dichloromethane (315 mL). It was dried over anhydrous Na2SO4 and after evaporation of the solvent under reduced pressure, the crude product were purified by recrystallization from ethyl acetate to get Graveoline 100 mg (95percent) as an off-white solid. mp. 188.6–191.4 °C; IR (KBr, cm1):1621, 1599,1490, 1446, 1251, 1032, 751; Mass for C17H13NO3[M1], found 280.3; 1H NMR (400 MHz, CDCl3) (d ppm): 3.60 (s, 3H), 5.99 (s, 1H), 6.14 (s, 2H), 7.02 (d, 1H, J7.2 Hz), 7.08 (d, 1H, J8.0 Hz), 7.17 (s, 1H), 7.42–7.46 (m, 1H), 7.79 (d, 2H, J3.6 Hz), 8.22 (d, 1H, J8.0 Hz).; 13 C NMR (100 MHz, CDCl3) (d ppm); 37.35, 101.72, 108.64, 109.00, 112.64, 116.04, 122.76, 123.68, 126.68, 126.81, 129.43, 132.37, 141.97, 147.94, 148.77, 154.44, 177.59. The obtained product 1H and 13 C values are matched with standard values.[16] |
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