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CAS 1097804-95-9 2-Difluoromethyl-1H-benzoimidazole-5-carboxylic acid molecular structure lightbox
CAS RN: 1097804-95-9

2-Difluoromethyl-1H-benzoimidazole-5-carboxylic acid

  • Product code: SSC-011098
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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 1097804-95-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1097804-95-9 / 2-(difluoromethyl)-3H-benzimidazole-5-carboxylic acid

2-(difluoromethyl)-1H-1,3-benzodiazole-5-carboxylic acid | RefChem:460657 | 859-068-2

Standard CAS: 1097804-95-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1097804-95-9
Multi CAS
No
Molecular Formula
C9H6F2N2O2
Molecular Weight
212.150000
Exact Mass
212.039734
SMILES
C1=CC2=C(C=C1C(=O)O)NC(=N2)C(F)F
InChI
InChI=1S/C9H6F2N2O2/c10-7(11)8-12-5-2-1-4(9(14)15)3-6(5)13-8/h1-3,7H,(H,12,13)(H,14,15)
InChIKey
KMNBJTKSHJADAJ-UHFFFAOYSA-N
Synonyms
2-(difluoromethyl)-1H-1,3-benzodiazole-5-carboxylic acid RefChem:460657 859-068-2 2-(Difluoromethyl)-1H-benzo[d]imidazole-5-carboxylic acid 2-(difluoromethyl)-3H-benzimidazole-5-carboxylic acid

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
48.01
TPSA
65.98

LogP / Solubility

WLOGP
2.2
MLOGP
1.94
XLogP3
2.1
Consensus LogP
2.08
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.1
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.45

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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