CAS RN: 237429-61-7
1H-Benzimidazole-5-carbonitrile,2-(hydroxymethyl)-(9CI)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250315 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS237429-61-7
- Purity/Analytical Methods: >99.0%
237429-61-7 / 2-(hydroxymethyl)-3H-benzimidazole-5-carbonitrile
Basic Information
CAS
237429-61-7
Multi CAS
No
Molecular Formula
C9H7N3O
Molecular Weight
173.170000
Exact Mass
173.058912
SMILES
C1=CC2=C(C=C1C#N)NC(=N2)CO
InChI
InChI=1S/C9H7N3O/c10-4-6-1-2-7-8(3-6)12-9(5-13)11-7/h1-3,13H,5H2,(H,11,12)
InChIKey
ICYYSGGLERPRGT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
46.73
TPSA
72.7
LogP / Solubility
WLOGP
0.93
MLOGP
0.81
XLogP3
0.8
Consensus LogP
0.85
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-1.65
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.67
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.12
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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