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[ CAS No. 614-47-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 614-47-1
Chemical Structure| 614-47-1
Chemical Structure| 614-47-1
Structure of 614-47-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 614-47-1 ]

CAS No. :614-47-1 MDL No. :
Formula : C15H12O Boiling Point : -
Linear Structure Formula :(C6H5)CHCH(COC6H5) InChI Key :DQFBYFPFKXHELB-VAWYXSNFSA-N
M.W : 208.26 Pubchem ID :637760
Synonyms :
Chemical Name :(E)-1,3-Diphenylprop-2-en-1-one

Calculated chemistry of [ 614-47-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 66.25
TPSA : 17.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.54
Log Po/w (XLOGP3) : 3.08
Log Po/w (WLOGP) : 3.47
Log Po/w (MLOGP) : 3.44
Log Po/w (SILICOS-IT) : 3.95
Consensus Log Po/w : 3.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.43
Solubility : 0.0776 mg/ml ; 0.000373 mol/l
Class : Soluble
Log S (Ali) : -3.11
Solubility : 0.163 mg/ml ; 0.000784 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.96
Solubility : 0.00229 mg/ml ; 0.000011 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.41

Safety of [ 614-47-1 ]

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

Application In Synthesis of [ 614-47-1 ]

* 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.

  • Upstream synthesis route of [ 614-47-1 ]
  • Downstream synthetic route of [ 614-47-1 ]

[ 614-47-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 98-86-2 ]
  • [ 614-47-1 ]
  • [ 448-61-3 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1982, vol. 324, # 1, p. 149 - 154
[2] Journal of the Chemical Society, 1935, p. 1389
[3] Journal of the Chemical Society, 1935, p. 1389
[4] Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry, 1983, vol. 37, # 6, p. 485 - 490
[5] Monatshefte fuer Chemie, 1993, vol. 124, p. 209 - 216
  • 2
  • [ 109-63-7 ]
  • [ 98-86-2 ]
  • [ 614-47-1 ]
  • [ 448-61-3 ]
Reference: [1] Physical Chemistry Chemical Physics, 2014, vol. 16, # 34, p. 18442 - 18453
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