![CAS 64113-85-5 4-Methyl-[1,1′-biphenyl]-2-carbonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/64113-85-5.gif)
CAS RN: 64113-85-5
4-Methyl-[1,1′-biphenyl]-2-carbonitrile
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS64113-85-5
- Purity/Analytical Methods: >99.0%
64113-85-5 / 2-(4-methylphenyl)benzonitrile
Basic Information
CAS
64113-85-5
Multi CAS
Yes
Molecular Formula
C14H11N
Molecular Weight
193.240000
Exact Mass
193.089149
InChI
InChI=1S/C14H11N/c1-11-7-8-14(13(9-11)10-15)12-5-3-2-4-6-12/h2-9H,1H3
InChIKey
QMSDNBJQBPHACW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
61.33
TPSA
23.79
LogP / Solubility
WLOGP
3.53
MLOGP
3.11
XLogP3
3.8
Consensus LogP
3.48
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.97
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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