CAS RN: 4414-74-8
1H-Benzimidazole-1-acetonitrile(9CI)
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS4414-74-8
- Purity/Analytical Methods: >99.0%
4414-74-8 / 2-(benzimidazol-1-yl)acetonitrile
Basic Information
CAS
4414-74-8
Multi CAS
No
Molecular Formula
C9H7N3
Molecular Weight
157.170000
Exact Mass
157.063997
InChI
InChI=1S/C9H7N3/c10-5-6-12-7-11-8-3-1-2-4-9(8)12/h1-4,7H,6H2
InChIKey
XLOWJKLTSYXFME-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
45.35
TPSA
41.61
LogP / Solubility
WLOGP
1.56
MLOGP
1.37
XLogP3
1.3
Consensus LogP
1.41
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.1
Class (SILICOS-IT)
Moderately 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)
-2.57
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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