CAS RN: 149505-72-6
3′-AMINOBIPHENYL-4-CARBONITRILE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS149505-72-6
- Purity/Analytical Methods: >99.0%
149505-72-6 / 4-(3-aminophenyl)benzonitrile
Basic Information
CAS
149505-72-6
Multi CAS
No
Molecular Formula
C13H10N2
Molecular Weight
194.230000
Exact Mass
194.084398
SMILES
C1=CC(=CC(=C1)N)C2=CC=C(C=C2)C#N
InChI
InChI=1S/C13H10N2/c14-9-10-4-6-11(7-5-10)12-2-1-3-13(15)8-12/h1-8H,15H2
InChIKey
FMVREQADBPVLTH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
61.01
TPSA
49.81
LogP / Solubility
WLOGP
2.81
MLOGP
2.47
XLogP3
2.6
Consensus LogP
2.63
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.37
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)
-1.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Environmental Hazard
Signal
Danger
GHS Hazard Statements
H318 (95.1%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
H400 (95.1%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P264+P265, P273, P280, P305+P354+P338, P317, P391, and P501
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