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CAS 101236-92-4 1H-Benzimidazole,2-ethyl-4-nitro-(9CI) molecular structure lightbox
CAS RN: 101236-92-4

1H-Benzimidazole,2-ethyl-4-nitro-(9CI)

  • Product code: SSC-002084
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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 101236-92-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

101236-92-4 / 2-ethyl-4-nitro-1H-benzimidazole

2-ethyl-4-nitro-1H-benzo[d]imidazole | 2-Ethyl-7-nitrobenzimidazole | SCHEMBL8598342

Standard CAS: 101236-92-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
101236-92-4
Multi CAS
No
Molecular Formula
C9H9N3O2
Molecular Weight
191.190000
Exact Mass
191.069477
SMILES
CCC1=NC2=C(N1)C=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C9H9N3O2/c1-2-8-10-6-4-3-5-7(12(13)14)9(6)11-8/h3-5H,2H2,1H3,(H,10,11)
InChIKey
RBMSXLGNJDFTIO-UHFFFAOYSA-N
Synonyms
2-ethyl-4-nitro-1H-benzo[d]imidazole 2-Ethyl-7-nitrobenzimidazole SCHEMBL8598342 SCHEMBL27589479 MFCD18807600

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
52.13
TPSA
71.82

LogP / Solubility

WLOGP
2.03
MLOGP
1.79
XLogP3
2.1
Consensus LogP
1.97
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.83
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)
-2.44

Drug-likeness / Medicinal Chemistry

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

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