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CAS 1225283-27-1 6,7-Difluoro-1H-benzoimidazole-2-carboxylic acid molecular structure lightbox
CAS RN: 1225283-27-1

6,7-Difluoro-1H-benzoimidazole-2-carboxylic acid

  • Product code: SSC-025478
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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: ＞97%
  • 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 1225283-27-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1225283-27-1 / 4,5-difluoro-1H-benzimidazole-2-carboxylic acid

Standard CAS: 1225283-27-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1225283-27-1
Multi CAS
No
Molecular Formula
C8H4F2N2O2
Molecular Weight
198.130000
Exact Mass
198.024084
SMILES
C1=CC(=C(C2=C1NC(=N2)C(=O)O)F)F
InChI
InChI=1S/C8H4F2N2O2/c9-3-1-2-4-6(5(3)10)12-7(11-4)8(13)14/h1-2H,(H,11,12)(H,13,14)
InChIKey
FTXWRSYPIUTFNF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
42.97
TPSA
65.98

LogP / Solubility

WLOGP
1.54
MLOGP
1.35
XLogP3
1.5
Consensus LogP
1.46
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.35
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)
-2.84

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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