2-(trifluoromethyl)imidazo[1,2-a]pyridine-8-carboxylic acid

• ChemBase ID: 70285
• Molecular Formular: C9H5F3N2O2
• Molecular Mass: 230.1434096
• Monoisotopic Mass: 230.03031207
• SMILES: c12c(cccn1cc(n2)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1cccn2c1nc(c2)C(F)(F)F
• InChI: InChI=1S/C9H5F3N2O2/c10-9(11,12)6-4-14-3-1-2-5(8(15)16)7(14)13-6/h1-4H,(H,15,16)
• InChIKey: LSCPGFRSWFYTPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)imidazo[1,2-a]pyridine-8-carboxylic acid
• IUPAC Traditional name: 2-(trifluoromethyl)imidazo[1,2-a]pyridine-8-carboxylic acid
• Synonyms: 2-(Trifluoromethyl)imidazo-[1,2-a]pyridine-8-carboxylic acid; 2-(Trifluoromethyl)imidazo[1,2-a]pyridine-8-carboxylic acid

Database IDs

• CAS Number: 73221-20-2
• MDL Number: MFCD11976231
• PubChem SID: 162036008
• PubChem CID: 56763812

CALCULATED PROPERTIES

• Acid pKa: 3.5139177
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.39918727
• LogD (pH = 7.4): -1.7198337
• Log P: 1.3649831
• Molar Refractivity: 48.7943 cm^3
• Polarizability: 17.084114 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%