CAS RN: 116488-67-6
1H-Benzimidazole, 1-(chloroacetyl)- (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.20260204 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS116488-67-6
- Purity/Analytical Methods: >99.0%
116488-67-6 / 1-(benzimidazol-1-yl)-2-chloroethanone
1-(benzimidazol-1-yl)-2-chloroethanone | 1-(1H-benzimidazol-1-yl)-2-chloroEthanone | 1H-Benzimidazole, 1-(chloroacetyl)- (9CI)
Basic Information
CAS
116488-67-6
Multi CAS
No
Molecular Formula
C9H7ClN2O
Molecular Weight
194.620000
Exact Mass
194.024691
SMILES
C1=CC=C2C(=C1)N=CN2C(=O)CCl
InChI
InChI=1S/C9H7ClN2O/c10-5-9(13)12-6-11-7-3-1-2-4-8(7)12/h1-4,6H,5H2
InChIKey
KUMNOUQLYFZGJJ-UHFFFAOYSA-N
Synonyms
1-(benzimidazol-1-yl)-2-chloroethanone
1-(1H-benzimidazol-1-yl)-2-chloroEthanone
1H-Benzimidazole, 1-(chloroacetyl)- (9CI)
KUMNOUQLYFZGJJ-UHFFFAOYSA-N
1-benzimidazolyl-2-chloroethan-1-one
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
51.08
TPSA
34.89
LogP / Solubility
WLOGP
1.92
MLOGP
1.68
XLogP3
1.9
Consensus LogP
1.83
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.63
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)
-2.55
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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