CAS RN: 115201-20-2
1H-Benzimidazole-2-acetonitrile,5-fluoro-(9CI)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250116 | 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: SSC-014886
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g
- Available purity: ≥95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
115201-20-2 / 2-(6-fluoro-1H-benzimidazol-2-yl)acetonitrile
2-(Cyanomethyl)-5-fluorobenzimidazole | 2-(5-Fluoro-1H-benzo[d]imidazol-2-yl)acetonitrile | 1H-Benzimidazole-2-acetonitrile,5-fluoro-(9CI)
Basic Information
CAS
115201-20-2
Multi CAS
No
Molecular Formula
C9H6FN3
Molecular Weight
175.160000
Exact Mass
175.054575
SMILES
C1=CC2=C(C=C1F)NC(=N2)CC#N
InChI
InChI=1S/C9H6FN3/c10-6-1-2-7-8(5-6)13-9(12-7)3-4-11/h1-2,5H,3H2,(H,12,13)
InChIKey
YWFLAMGQWYAIFX-UHFFFAOYSA-N
Synonyms
2-(Cyanomethyl)-5-fluorobenzimidazole
2-(5-Fluoro-1H-benzo[d]imidazol-2-yl)acetonitrile
1H-Benzimidazole-2-acetonitrile,5-fluoro-(9CI)
MFCD18807767
2-(6-fluoro-1H-benzimidazol-2-yl)acetonitrile
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
45.37
TPSA
52.47
LogP / Solubility
WLOGP
1.77
MLOGP
1.55
XLogP3
1.7
Consensus LogP
1.67
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
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)
-2.53
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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