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CAS No. : | 39777-61-2 | MDL No. : | MFCD00719180 |
Formula : | C19H18O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RCZMPCUUTSDNAJ-PHEQNACWSA-N |
M.W : | 294.34 | Pubchem ID : | 830608 |
Synonyms : |
Curcumin analog C1;GO-Y019;RPN77612
|
Num. heavy atoms : | 22 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.11 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 88.94 |
TPSA : | 35.53 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -4.91 cm/s |
Log Po/w (iLOGP) : | 3.37 |
Log Po/w (XLOGP3) : | 4.48 |
Log Po/w (WLOGP) : | 3.78 |
Log Po/w (MLOGP) : | 3.05 |
Log Po/w (SILICOS-IT) : | 4.62 |
Consensus Log Po/w : | 3.86 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.49 |
Solubility : | 0.00942 mg/ml ; 0.000032 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.95 |
Solubility : | 0.00333 mg/ml ; 0.0000113 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -5.29 |
Solubility : | 0.00151 mg/ml ; 0.00000513 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.77 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P301+P312-P302+P352-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 |
---|---|---|
With sodium hydroxide; In ethanol; water; at 20 - 25℃; for 0.75h; | General procedure: To prepare dibenzylideneacetone a mixture of ethanol (10 ml) and sodium hydroxide solution (10 %; 10 ml) was taken in a beaker fitted with a magnetic stirrer. The beaker was cooled in cold water so as to maintain the temperature between 20 and 25 0C. The solution was vigorously stirred and one half of the previously prepared mixture of benzaldehyde (0.02mol) and acetone (0.01mol) was added. After 15 min, the remaining of the benzaldehyde- acetone mixture was added. The reacting mixture was stirred for 30 min more. The separated product was filtered, washed with water and dried. It was recrystallized from ethyl alcohol. The remaining derivatives were also prepared through the same procedure. | |
With sodium hydroxide; In water; at 20℃; | General procedure: To a solution of the aromatic aldehyde (10mmol, 2 equiv.) dissolved in 10mL of ethanol was added the appropriate ketone (5mmol, 1 equiv) such as acetone (compounds 24-47), cyclohexanone (compounds 49-63), or N-methylpiperidone (compounds 64-77) and stirred for 15min. Sodium hydroxide (0.4g) dissolved in water (10mL) was added and the resulting mixture was stirred at room temperature overnight. The separated solid was filtered, washed with cold ethanol and recrystallized from ethanol or ethanol/water. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With formic acid; phosphoric acid; at 80℃; for 5.0h; | The dibenzalacetones 1, 3, 4, and 5 used for the experiments were prepared from acetone and the appropriate benzaldehyde by following literature procedures [22-24]. The substituted cyclopentenone 2 was obtained by the cyclizationof 1 following a previously reported procedure [18] forthe cyclization of 4, but the temperature used for the experiment was only 80 C and the reaction was essentially complete in 5 h as determined by TLC analysis. The reaction mixture was diluted with water, and the product was extracted with ethyl acetate and purified by silica gel column chromatography, using a mixture of petroleum ether and ethyl acetate. A comparison of the 1HNMR spectra of 1, 3, 4, and 5 with those previously reported [23] confirmed that the structures were correct. The 1H NMR spectrum of 2 showed the following signals: δ 7.18-7.20 (2H, m), 6.99-7.18 (2H, m), 6.70-6.90 (4H, m), 3.55 (3H, s), 3.68, (3H, s),3.1 (2H, m), 2.70 (2H, m). |
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