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CAS 133690-92-3 4′-(aminomethyl)biphenyl-2-carbonitrile molecular structure lightbox
CAS RN: 133690-92-3

4′-(aminomethyl)biphenyl-2-carbonitrile

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250530 100mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS133690-92-3
  • Purity/Analytical Methods: >99.0%
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133690-92-3 / 2-[4-(aminomethyl)phenyl]benzonitrile

Standard CAS: 133690-92-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
133690-92-3
Multi CAS
No
Molecular Formula
C14H12N2
Molecular Weight
208.260000
Exact Mass
208.100048
SMILES
C1=CC=C(C(=C1)C#N)C2=CC=C(C=C2)CN
InChI
InChI=1S/C14H12N2/c15-9-11-5-7-12(8-6-11)14-4-2-1-3-13(14)10-16/h1-8H,9,15H2
InChIKey
LRGAANMQNVMQFA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
64.48
TPSA
49.81

LogP / Solubility

WLOGP
2.68
MLOGP
2.36
XLogP3
2.1
Consensus LogP
2.38
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.48
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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