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CAS 1522542-95-5 2-(Cyanomethyl)-5-hydroxybenzimidazole molecular structure lightbox
CAS RN: 1522542-95-5

2-(Cyanomethyl)-5-hydroxybenzimidazole

  • Product code: SSC-062024
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1522542-95-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 0 Out of Stock Beijing Inquiry
0.25g >95% 0 Out of Stock Hong Kong Inquiry
1g >95% 0 Out of Stock Beijing Inquiry

1522542-95-5 / 2-(6-hydroxy-1H-benzimidazol-2-yl)acetonitrile

Standard CAS: 1522542-95-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1522542-95-5
Multi CAS
No
Molecular Formula
C9H7N3O
Molecular Weight
173.170000
Exact Mass
173.058912
SMILES
C1=CC2=C(C=C1O)NC(=N2)CC#N
InChI
InChI=1S/C9H7N3O/c10-4-3-9-11-7-2-1-6(13)5-8(7)12-9/h1-2,5,13H,3H2,(H,11,12)
InChIKey
YLSCEDXZQIYNOZ-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
47.08
TPSA
72.7

LogP / Solubility

WLOGP
1.33
MLOGP
1.17
XLogP3
1.3
Consensus LogP
1.27
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.94
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.01
Class (SILICOS-IT)
Moderately 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)
-2.83

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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