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CAS 6468-35-5 (1-PHENYL-1H-BENZOIMIDAZOL-2-YL)-ACETONITRILE molecular structure lightbox
CAS RN: 6468-35-5

(1-PHENYL-1H-BENZOIMIDAZOL-2-YL)-ACETONITRILE

  • Product code: SSC-174370
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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: 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 6468-35-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

6468-35-5 / 2-(1-phenylbenzimidazol-2-yl)acetonitrile

Standard CAS: 6468-35-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
6468-35-5
Multi CAS
No
Molecular Formula
C15H11N3
Molecular Weight
233.270000
Exact Mass
233.095297
InChI
InChI=1S/C15H11N3/c16-11-10-15-17-13-8-4-5-9-14(13)18(15)12-6-2-1-3-7-12/h1-9H,10H2
InChIKey
PUVJNGYMBOVTNS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
15
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
70.39
TPSA
41.61

LogP / Solubility

WLOGP
3.09
MLOGP
2.72
XLogP3
2.8
Consensus LogP
2.87
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
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)
-1.95

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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