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CAS 160882-30-4 1H-Benzimidazole-5-carbonylchloride(9CI) molecular structure lightbox
CAS RN: 160882-30-4

1H-Benzimidazole-5-carbonylchloride(9CI)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260428 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS160882-30-4
  • Purity/Analytical Methods: >99.0%
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160882-30-4 / 3H-benzimidazole-5-carbonyl chloride

Standard CAS: 160882-30-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
160882-30-4
Multi CAS
No
Molecular Formula
C8H5ClN2O
Molecular Weight
180.590000
Exact Mass
180.009041
SMILES
C1=CC2=C(C=C1C(=O)Cl)NC=N2
InChI
InChI=1S/C8H5ClN2O/c9-8(12)5-1-2-6-7(3-5)11-4-10-6/h1-4H,(H,10,11)
InChIKey
KEPSJISIUDGGSI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
46.28
TPSA
45.75

LogP / Solubility

WLOGP
1.94
MLOGP
1.71
XLogP3
2.3
Consensus LogP
1.98
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.44
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.57
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)
-2.44

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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