CAS RN: 115103-10-1
1H-Benzimidazole-2-methanamine,5-nitro-(9CI)
- Product code: SSC-014824
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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
115103-10-1 / (6-nitro-1H-benzimidazol-2-yl)methanamine
(5-nitro-1H-1,3-benzodiazol-2-yl)methanamine | 1H-Benzimidazole-2-methanamine,5-nitro-(9CI) | (6-nitro-1H-benzimidazol-2-yl)methanamine
Basic Information
CAS
115103-10-1
Multi CAS
No
Molecular Formula
C8H8N4O2
Molecular Weight
192.170000
Exact Mass
192.064726
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])NC(=N2)CN
InChI
InChI=1S/C8H8N4O2/c9-4-8-10-6-2-1-5(12(13)14)3-7(6)11-8/h1-3H,4,9H2,(H,10,11)
InChIKey
BRGDBWNIKSYHTD-UHFFFAOYSA-N
Synonyms
(5-nitro-1H-1,3-benzodiazol-2-yl)methanamine
1H-Benzimidazole-2-methanamine,5-nitro-(9CI)
(6-nitro-1H-benzimidazol-2-yl)methanamine
(5-Nitro-1H-benzo[d]imidazol-2-yl)methanamine
SCHEMBL16061454
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
0.7
Consensus LogP
0.82
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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