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[ CAS No. 62668-02-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 62668-02-4
Chemical Structure| 62668-02-4
Structure of 62668-02-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 62668-02-4 ]

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Product Details of [ 62668-02-4 ]

CAS No. :62668-02-4 MDL No. :MFCD00239426
Formula : C15H14O Boiling Point : -
Linear Structure Formula :C5H2HC6H4C2H2CHOHCH3 InChI Key :ORACYDGVNJGDMI-VAWYXSNFSA-N
M.W : 210.27 Pubchem ID :5712032
Synonyms :

Calculated chemistry of [ 62668-02-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.07
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 66.99
TPSA : 20.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.72
Log Po/w (XLOGP3) : 3.37
Log Po/w (WLOGP) : 3.0
Log Po/w (MLOGP) : 3.52
Log Po/w (SILICOS-IT) : 3.63
Consensus Log Po/w : 3.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.62
Solubility : 0.05 mg/ml ; 0.000238 mol/l
Class : Soluble
Log S (Ali) : -3.47
Solubility : 0.0707 mg/ml ; 0.000336 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.48
Solubility : 0.0069 mg/ml ; 0.0000328 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.81

Safety of [ 62668-02-4 ]

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

Application In Synthesis of [ 62668-02-4 ]

* 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 [ 62668-02-4 ]

[ 62668-02-4 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 62668-02-4 ]
  • [ 66389-80-8 ]
  • [ 1321591-58-5 ]
  • 2
  • [ 62668-02-4 ]
  • [ 120-32-1 ]
  • (E)-2-benzyl-4-chloro-6-(1,3-diphenylallyl)phenol [ No CAS ]
  • 3
  • [ 62668-02-4 ]
  • [ 120-32-1 ]
  • 2,7-dibenzyl-5-chloro-3-phenylbenzofuran [ No CAS ]
  • 4
  • [ 62668-02-4 ]
  • [ 30309-80-9 ]
  • (E)-(1,3-diphenylallyl)di-o-tolylphosphine oxide [ No CAS ]
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