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[ CAS No. 613-31-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 613-31-0
Chemical Structure| 613-31-0
Structure of 613-31-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 613-31-0 ]

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Product Details of [ 613-31-0 ]

CAS No. :613-31-0 MDL No. :MFCD00001239
Formula : C14H12 Boiling Point : -
Linear Structure Formula :(C6H4)2(CH2)2 InChI Key :WPDAVTSOEQEGMS-UHFFFAOYSA-N
M.W : 180.25 Pubchem ID :11940
Synonyms :

Calculated chemistry of [ 613-31-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 58.91
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.41
Log Po/w (XLOGP3) : 4.25
Log Po/w (WLOGP) : 3.18
Log Po/w (MLOGP) : 4.93
Log Po/w (SILICOS-IT) : 4.27
Consensus Log Po/w : 3.81

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.27
Solubility : 0.0097 mg/ml ; 0.0000538 mol/l
Class : Moderately soluble
Log S (Ali) : -3.96
Solubility : 0.0197 mg/ml ; 0.000109 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.46
Solubility : 0.000621 mg/ml ; 0.00000344 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.12

Safety of [ 613-31-0 ]

Signal Word:Danger Class:9
Precautionary Statements:P201-P264-P280-P301+P330+P331-P312 UN#:3077
Hazard Statements:H302-H361-H372-H410 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 613-31-0 ]

* 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 [ 613-31-0 ]

[ 613-31-0 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 84-65-1 ]
  • [ 613-31-0 ]
  • [ 4981-66-2 ]
  • [ 90-44-8 ]
  • 2
  • [ 110-82-7 ]
  • [ 120-12-7 ]
  • [ 613-31-0 ]
  • [ 90-44-8 ]
  • [ 1055-23-8 ]
  • [ 4368-48-3 ]
  • [ 84-65-1 ]
  • 9-cyclohexyl-9,10-dihydroanthracene [ No CAS ]
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Technical Information

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