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CAS 101236-96-8 1H-Benzimidazole-2-methanamine,4-nitro-(9CI) molecular structure lightbox
CAS RN: 101236-96-8

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

  • Product code: SSC-002085
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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 101236-96-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

101236-96-8 / (4-nitro-1H-benzimidazol-2-yl)methanamine

(4-nitro-1H-benzimidazol-2-yl)methanamine | 1H-Benzimidazole-2-methanamine,4-nitro-(9CI) | SCHEMBL15228495

Standard CAS: 101236-96-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
101236-96-8
Multi CAS
No
Molecular Formula
C8H8N4O2
Molecular Weight
192.170000
Exact Mass
192.064726
SMILES
C1=CC2=C(C(=C1)[N+](=O)[O-])N=C(N2)CN
InChI
InChI=1S/C8H8N4O2/c9-4-7-10-5-2-1-3-6(12(13)14)8(5)11-7/h1-3H,4,9H2,(H,10,11)
InChIKey
IRRBFIUVOWZDHT-UHFFFAOYSA-N
Synonyms
(4-nitro-1H-benzimidazol-2-yl)methanamine 1H-Benzimidazole-2-methanamine,4-nitro-(9CI) SCHEMBL15228495 SCHEMBL15228497 IRRBFIUVOWZDHT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
50.64
TPSA
97.84

LogP / Solubility

WLOGP
0.93
MLOGP
0.82
XLogP3
0.2
Consensus LogP
0.65
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-1.81
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.92
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.23

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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