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CAS 180569-27-1 6-CHLOROBENZIMIDAZOLE-4-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 180569-27-1

6-CHLOROBENZIMIDAZOLE-4-CARBOXYLIC ACID

  • Product code: SSC-081534
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 180569-27-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

180569-27-1 / 6-chloro-1H-benzimidazole-4-carboxylic acid

Standard CAS: 180569-27-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
180569-27-1
Multi CAS
No
Molecular Formula
C8H5ClN2O2
Molecular Weight
196.590000
Exact Mass
196.003955
SMILES
C1=C(C=C2C(=C1C(=O)O)N=CN2)Cl
InChI
InChI=1S/C8H5ClN2O2/c9-4-1-5(8(12)13)7-6(2-4)10-3-11-7/h1-3H,(H,10,11)(H,12,13)
InChIKey
PLUIBRICHWAFJL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
48.06
TPSA
65.98

LogP / Solubility

WLOGP
1.91
MLOGP
1.68
XLogP3
1.6
Consensus LogP
1.73
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.55
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
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)
-2.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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