CAS RN: 878025-51-5
1H-Benzimidazole-6-carbonitrile, 2-(aminomethyl)-
- Product code: SSC-198108
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 | Hong Kong | Inquiry |
878025-51-5 / 2-(aminomethyl)-3H-benzimidazole-5-carbonitrile
Basic Information
CAS
878025-51-5
Multi CAS
No
Molecular Formula
C9H8N4
Molecular Weight
172.190000
Exact Mass
172.074896
InChI
InChI=1S/C9H8N4/c10-4-6-1-2-7-8(3-6)13-9(5-11)12-7/h1-3H,5,11H2,(H,12,13)
InChIKey
DGSHKLYMULXSNX-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
3
H-bond donors
2
Molar refractivity
48.7
TPSA
78.49
LogP / Solubility
WLOGP
0.89
MLOGP
0.78
XLogP3
0.5
Consensus LogP
0.72
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-1.62
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.64
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.14
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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