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CAS 111500-52-8 2-(4-chlorobenzyl)-5-nitro-1H-benzo[d]imidazole molecular structure lightbox
CAS RN: 111500-52-8

2-(4-chlorobenzyl)-5-nitro-1H-benzo[d]imidazole

  • Product code: SSC-012205
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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: 5g
  • 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 111500-52-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

111500-52-8 / 2-[(4-chlorophenyl)methyl]-6-nitro-1H-benzimidazole

2-(4-Chlorobenzyl)-6-nitro-1H-benzo[d]imidazole | 2-(4-chlorobenzyl)-5-nitro-1H-benzimidazole | 2-[(4-chlorophenyl)methyl]-6-nitro-1H-benzimidazole

Standard CAS: 111500-52-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
111500-52-8
Multi CAS
No
Molecular Formula
C14H10ClN3O2
Molecular Weight
287.700000
Exact Mass
287.046154
SMILES
C1=CC(=CC=C1CC2=NC3=C(N2)C=C(C=C3)[N+](=O)[O-])Cl
InChI
InChI=1S/C14H10ClN3O2/c15-10-3-1-9(2-4-10)7-14-16-12-6-5-11(18(19)20)8-13(12)17-14/h1-6,8H,7H2,(H,16,17)
InChIKey
QQJUPMSDZXGWGQ-UHFFFAOYSA-N
Synonyms
2-(4-Chlorobenzyl)-6-nitro-1H-benzo[d]imidazole 2-(4-chlorobenzyl)-5-nitro-1H-benzimidazole 2-[(4-chlorophenyl)methyl]-6-nitro-1H-benzimidazole .2-(4-Chlor-benzyl)-5-nitro-benzimidazol MFCD34471678

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
15
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
77.01
TPSA
71.82

LogP / Solubility

WLOGP
3.72
MLOGP
3.28
XLogP3
4.3
Consensus LogP
3.77
Log S (ESOL)
-4.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.97
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.84

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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