1-(propan-2-yl)-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 100278
• Molecular Formular: C12H11F3N2O2
• Molecular Mass: 272.2231496
• Monoisotopic Mass: 272.07726226
• SMILES: n1c(C(F)(F)F)n(c2c1cc(cc2)C(=O)O)C(C)C
• Canonical SMILES: OC(=O)c1ccc2c(c1)nc(n2C(C)C)C(F)(F)F
• InChI: InChI=1S/C12H11F3N2O2/c1-6(2)17-9-4-3-7(10(18)19)5-8(9)16-11(17)12(13,14)15/h3-6H,1-2H3,(H,18,19)
• InChIKey: AHTNGRMQJZPRNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 1-isopropyl-2-(trifluoromethyl)-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 1-Isopropyl-2-(trifluoromethyl)-1H-benzimidazole-5-carboxylic acid 97%; 1-isopropyl-2-(trifluoromethyl)-1H-benzimidazole-5-carboxylic acid; 1-(propan-2-yl)-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxylic acid

Database IDs

• CAS Number: 306935-42-2
• MDL Number: MFCD01570675
• PubChem SID: 162086444
• PubChem CID: 2775225

CALCULATED PROPERTIES

• Acid pKa: 3.7991374
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4616985
• LogD (pH = 7.4): -0.09547442
• Log P: 3.1695392
• Molar Refractivity: 61.7397 cm^3
• Polarizability: 23.579441 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174-178°C; 177 - 179°C
• Hydrophobicity(logP): 3.347

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%; 97%