CAS RN: 80567-69-7
1H-Benzimidazole,2-(chloromethyl)-4-methyl-(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.20251109 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS80567-69-7
- Purity/Analytical Methods: >99.0%
80567-69-7 / 2-(chloromethyl)-4-methyl-1H-benzimidazole
Basic Information
CAS
80567-69-7
Multi CAS
No
Molecular Formula
C9H9CLN2
Molecular Weight
180.630000
Exact Mass
180.045426
InChI
InChI=1S/C9H9ClN2/c1-6-3-2-4-7-9(6)12-8(5-10)11-7/h2-4H,5H2,1H3,(H,11,12)
InChIKey
QDZVFQMBKVWCEF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
50.39
TPSA
28.68
LogP / Solubility
WLOGP
2.61
MLOGP
2.29
XLogP3
2.3
Consensus LogP
2.4
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.12
Class (SILICOS-IT)
Poorly 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)
-1.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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