2-(Trifluoromethyl)-1H-benzimidazole-6-carboxylic Acid - CAS 82791-93-3
Catalog: |
BB036909 |
Product Name: |
2-(Trifluoromethyl)-1H-benzimidazole-6-carboxylic Acid |
CAS: |
82791-93-3 |
Synonyms: |
2-(trifluoromethyl)-3H-benzimidazole-5-carboxylic acid; 2-(trifluoromethyl)-3H-benzimidazole-5-carboxylic acid |
IUPAC Name: | 2-(trifluoromethyl)-3H-benzimidazole-5-carboxylic acid |
Description: | 2-(Trifluoromethyl)-1H-benzimidazole-6-carboxylic Acid (CAS# 82791-93-3) is a useful research chemical. |
Molecular Weight: | 230.14 |
Molecular Formula: | C9H5F3N2O2 |
Canonical SMILES: | C1=CC2=C(C=C1C(=O)O)NC(=N2)C(F)(F)F |
InChI: | InChI=1S/C9H5F3N2O2/c10-9(11,12)8-13-5-2-1-4(7(15)16)3-6(5)14-8/h1-3H,(H,13,14)(H,15,16) |
InChI Key: | KGOXEOVTUNSMPR-UHFFFAOYSA-N |
Appearance: | Solid |
MDL: | MFCD01309785 |
LogP: | 2.27990 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
AU-2017212577-A1 | Benzimidazole derivatives as modulators of ROR-gamma | 20160129 |
CA-3011838-A1 | Benzimidazole derivatives as modulators of ror-gamma | 20160129 |
CN-109071509-A | The benzimidizole derivatives of regulator as ROR- γ | 20160129 |
EP-3408268-A1 | Benzimidazole derivatives as modulators of ror-gamma | 20160129 |
JP-2019503385-A | Benzimidazole derivatives as modulators of ROR-gamma | 20160129 |
PMID | Publication Date | Title | Journal |
22464423 | 20120601 | Exploring the interplay of physicochemical properties, membrane permeability and giardicidal activity of some benzimidazole derivatives | European journal of medicinal chemistry |
Complexity: | 295 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 230.03031189 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 230.03031189 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 66 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.4 |
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