CAS RN: 1935913-37-3
4-Bromo-6-fluoro-2-(hydroxymethyl)benzimidazole
- Product code: SSC-091218
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 |
1935913-37-3 / (4-bromo-6-fluoro-1H-benzimidazol-2-yl)methanol
Basic Information
CAS
1935913-37-3
Multi CAS
No
Molecular Formula
C8H6BrFN2O
Molecular Weight
245.050000
Exact Mass
243.964750
SMILES
C1=C(C=C(C2=C1NC(=N2)CO)Br)F
InChI
InChI=1S/C8H6BrFN2O/c9-5-1-4(10)2-6-8(5)12-7(3-13)11-6/h1-2,13H,3H2,(H,11,12)
InChIKey
BYZXNRYODXTJRX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
49.67
TPSA
48.91
LogP / Solubility
WLOGP
1.96
MLOGP
1.73
XLogP3
1.4
Consensus LogP
1.7
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3
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)
-2.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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