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CAS 1314881-77-0 2-(Cyanomethyl)-4-chlorobenzimidazole molecular structure lightbox
CAS RN: 1314881-77-0

2-(Cyanomethyl)-4-chlorobenzimidazole

  • Product code: SSC-038497
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: ≥97%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1314881-77-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥97% 1 In Stock Beijing Inquiry
0.25g ≥97% 1 In Stock Shanghai Inquiry
1g ≥97% 0 Out of Stock Shenzhen Inquiry

1314881-77-0 / 2-(4-chloro-1H-benzimidazol-2-yl)acetonitrile

Standard CAS: 1314881-77-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1314881-77-0
Multi CAS
No
Molecular Formula
C9H6ClN3
Molecular Weight
191.620000
Exact Mass
191.025025
SMILES
C1=CC2=C(C(=C1)Cl)N=C(N2)CC#N
InChI
InChI=1S/C9H6ClN3/c10-6-2-1-3-7-9(6)13-8(12-7)4-5-11/h1-3H,4H2,(H,12,13)
InChIKey
DALSHDJJJIBPSO-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
2
H-bond donors
1
Molar refractivity
50.42
TPSA
52.47

LogP / Solubility

WLOGP
2.28
MLOGP
2.01
XLogP3
1.7
Consensus LogP
2
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
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)
-2.27

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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