CAS RN: 177407-08-8
1H-Benzimidazole-2-methanamine,5-fluoro-alpha-methyl-(9CI)
- Product code: SSC-077557
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 | Shanghai | Inquiry |
177407-08-8 / 1-(6-fluoro-1H-benzimidazol-2-yl)ethanamine
Basic Information
CAS
177407-08-8
Multi CAS
No
Molecular Formula
C9H10FN3
Molecular Weight
179.190000
Exact Mass
179.085875
SMILES
CC(C1=NC2=C(N1)C=C(C=C2)F)N
InChI
InChI=1S/C9H10FN3/c1-5(11)9-12-7-3-2-6(10)4-8(7)13-9/h2-5H,11H2,1H3,(H,12,13)
InChIKey
FAWZHYFMWUHJTG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
48.65
TPSA
54.7
LogP / Solubility
WLOGP
1.72
MLOGP
1.51
XLogP3
1.3
Consensus LogP
1.51
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.37
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)
-2.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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