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[ CAS No. 39777-61-2 ] {[proInfo.proName]}

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Chemical Structure| 39777-61-2
Chemical Structure| 39777-61-2
Structure of 39777-61-2 * Storage: {[proInfo.prStorage]}
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Alternatived Products of [ 39777-61-2 ]

Product Details of [ 39777-61-2 ]

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

Calculated chemistry of [ 39777-61-2 ]

Physicochemical Properties

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

Pharmacokinetics

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

Lipophilicity

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

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

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

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.77

Safety of [ 39777-61-2 ]

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:

Application In Synthesis of [ 39777-61-2 ]

* 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.

  • Downstream synthetic route of [ 39777-61-2 ]

[ 39777-61-2 ] Synthesis Path-Downstream   1~20

  • 1
  • [ 7148-07-4 ]
  • [ 39777-61-2 ]
  • [ 67860-98-4 ]
  • [ 89725-77-9 ]
  • 3
  • [ 135-02-4 ]
  • [ 67-64-1 ]
  • [ 39777-61-2 ]
YieldReaction ConditionsOperation 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.
  • 4
  • [ 39777-61-2 ]
  • [ 108-59-8 ]
  • 1,3-Bis-(2-methoxy-phenyl)-5-oxo-cyclohexane-1,3-dicarboxylic acid dimethyl ester [ No CAS ]
  • 5
  • disalicylideneacetone disodium salt heptahydrate [ No CAS ]
  • [ 74-88-4 ]
  • [ 39777-61-2 ]
  • 6
  • [ 908094-01-9 ]
  • [ 39777-61-2 ]
  • [ 122228-63-1 ]
  • (E)-3-(2-Methoxy-phenyl)-1-[4-(2-methoxy-phenyl)-4,5-dihydro-1H-pyrazol-3-yl]-propenone [ No CAS ]
  • 8
  • [ 39777-61-2 ]
  • (2S,6S)-1-Hydroxy-2,6-bis-(2-methoxy-phenyl)-piperidin-4-one oxime [ No CAS ]
  • 9
  • [ 67-52-7 ]
  • [ 39777-61-2 ]
  • 7,11-bis(2-methoxyphenyl)-2,4-diazaspiro[5.5]undecane-1,3,5,9-tetraone [ No CAS ]
  • 10
  • [ 504-17-6 ]
  • [ 39777-61-2 ]
  • 7,11-bis(2-methoxyphenyl)-3-thioxo-2,4-diazaspiro[5.5]undecane-1,5,9-trione [ No CAS ]
  • 11
  • [ 39777-61-2 ]
  • [ 74-89-5 ]
  • 2,6-bis-(2-methoxy-phenyl)-1-methyl-piperidin-4-one [ No CAS ]
  • 12
  • [ 39777-61-2 ]
  • [ 137794-32-2 ]
  • 13
  • [ 39777-61-2 ]
  • [ 137794-35-5 ]
  • 15
  • [ 39777-61-2 ]
  • [ 1542321-57-2 ]
YieldReaction ConditionsOperation 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).
  • 16
  • [ 14369-81-4 ]
  • [ 39777-61-2 ]
  • ethyl (E)-2-((S)-4-(2-methoxyphenyl)-6-((E)-2-methoxystyryl)-3,4-dihydro-2H-pyran-2-ylidene)acetate [ No CAS ]
  • 17
  • [ 14369-81-4 ]
  • [ 39777-61-2 ]
  • ethyl (E)-2-((S)-4-(2-methoxyphenyl)-6-((E)-2-methoxystyryl)-3,4-dihydro-2H-pyran-2-ylidene)acetate [ No CAS ]
  • ethyl (E)-2-((R)-4-(2-methoxyphenyl)-6-((E)-2-methoxystyryl)-3,4-dihydro-2H-pyran-2-ylidene)acetate [ No CAS ]
  • 18
  • [ 39777-61-2 ]
  • ethyl (E)-2-((3R,8R,8aR)-3,8-bis(2-methoxyphenyl)-1-phenyl-3,7,8,8atetrahydro-1H,6H-pyrano[3,2-c][1,2]oxazin-6-ylidene)acetate [ No CAS ]
  • C31H31NO6 [ No CAS ]
  • 19
  • [ 39777-61-2 ]
  • ethyl 2-((4S,4aS,7S,E)-5,5,6,6-tetracyano-4,7-bis(2-methoxyphenyl)-3,4,4a,5,6,7-hexahydro-2H-chromen-2-ylidene)acetate [ No CAS ]
  • C31H26N4O5 [ No CAS ]
  • 20
  • [ 39777-61-2 ]
  • ethyl (E)-2-((3aS,4S,9S,9aS,9bR)-4,9-bis(2-methoxyphenyl)-1,3-dioxo-1,3,3a,4,8,9,9a,9b-octahydro-7H-furo[3,4-f]chromen-7-ylidene)acetate [ No CAS ]
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