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[ CAS No. 479-33-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 479-33-4
Chemical Structure| 479-33-4
Structure of 479-33-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 479-33-4 ]

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Product Details of [ 479-33-4 ]

CAS No. :479-33-4 MDL No. :MFCD00001407
Formula : C29H20O Boiling Point : No data available
Linear Structure Formula :(C6H5)4C4C(O) InChI Key :PLGPSDNOLCVGSS-UHFFFAOYSA-N
M.W : 384.47 Pubchem ID :68068
Synonyms :
Chemical Name :2,3,4,5-Tetraphenylcyclopenta-2,4-dienone

Calculated chemistry of [ 479-33-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 124.4
TPSA : 17.07 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.76
Log Po/w (XLOGP3) : 6.43
Log Po/w (WLOGP) : 6.79
Log Po/w (MLOGP) : 5.61
Log Po/w (SILICOS-IT) : 7.27
Consensus Log Po/w : 5.97

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -6.6
Solubility : 0.000096 mg/ml ; 0.00000025 mol/l
Class : Poorly soluble
Log S (Ali) : -6.58
Solubility : 0.000101 mg/ml ; 0.000000262 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -11.1
Solubility : 0.0000000031 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.88

Safety of [ 479-33-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 479-33-4 ]

* 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 [ 479-33-4 ]

[ 479-33-4 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 5100-98-1 ]
  • [ 479-33-4 ]
  • [ 19027-68-0 ]
  • 2
  • [ 621-38-5 ]
  • [ 479-33-4 ]
  • [ 37038-71-4 ]
  • 3
  • [ 621-38-5 ]
  • [ 479-33-4 ]
  • [ 37038-69-0 ]
  • 4
  • [ 479-33-4 ]
  • [ 177991-01-4 ]
  • [ 808766-49-6 ]
  • C150H105Cl [ No CAS ]
  • C150H105Cl [ No CAS ]
  • 5
  • [ 479-33-4 ]
  • [ 177991-01-4 ]
  • [ 808766-54-3 ]
  • C152H111NO3 [ No CAS ]
  • C152H111NO3 [ No CAS ]
  • 6
  • [ 6018-41-3 ]
  • [ 18163-47-8 ]
  • [ 479-33-4 ]
  • Methyl 1,2,3,4-tetraphenyl-6-naphthalenecarboxylate [ No CAS ]
  • 7
  • [ 16433-96-8 ]
  • [ 479-33-4 ]
  • C36H25NO2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
77% In 5,5-dimethyl-1,3-cyclohexadiene; at 180℃; for 2h;Inert atmosphere; 50 g (130.05 mmol) of 2,3,4,5-tetraphenylcyclopenta-2,4-diene and 21.05 g (143.05 mmol) of Intermediate E-2 were put in a 250 mE flask, and 150 ml of xylene was added thereto. The mixture was heated and stirred under a nitrogen flow at 180 C. After 2 hours, a reaction was completed. Afier completing the reaction, the reactant was slowly dropped to 1000 mE of methanol to produce a solid. Themixture having the solid was stirred for 2 hours and then,filtered to obtain Intermediate E-3 (50.28 g, 77%).calcd. C36H25N02: C, 85.86; H, 5.00; N, 2.78; 0, 6.35;found: C, 85.77; H, 5.11; N, 2.67; 0, 6.38.
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