CAS RN: 1935040-02-0
6-Bromo-2-(hydroxymethyl)-4-iodobenzimidazole
- Product code: SSC-090989
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 |
1935040-02-0 / (6-bromo-4-iodo-1H-benzimidazol-2-yl)methanol
Basic Information
CAS
1935040-02-0
Multi CAS
No
Molecular Formula
C8H6BrIN2O
Molecular Weight
352.950000
Exact Mass
351.870820
SMILES
C1=C(C=C(C2=C1NC(=N2)CO)I)Br
InChI
InChI=1S/C8H6BrIN2O/c9-4-1-5(10)8-6(2-4)11-7(3-13)12-8/h1-2,13H,3H2,(H,11,12)
InChIKey
YBHBZOBOOZOMAV-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
62.43
TPSA
48.91
LogP / Solubility
WLOGP
2.42
MLOGP
2.15
XLogP3
2
Consensus LogP
2.19
Log S (ESOL)
-4
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.08
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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