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

• ChemBase ID: 43582
• Molecular Formular: C9H5F3N2O2
• Molecular Mass: 230.1434096
• Monoisotopic Mass: 230.03031207
• SMILES: c1(cn2c(cc1)nc(c2)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1nc2n(c1)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C9H5F3N2O2/c10-9(11,12)5-1-2-7-13-6(8(15)16)4-14(7)3-5/h1-4H,(H,15,16)
• InChIKey: KASXDWUVBQTSFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid
• Synonyms: 6-(Trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD09258865
• PubChem SID: 162048345
• PubChem CID: 27282729

CALCULATED PROPERTIES

• Acid pKa: 2.011326
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.38904592
• LogD (pH = 7.4): -1.6752576
• Log P: 0.10567184
• Molar Refractivity: 48.7943 cm^3
• Polarizability: 17.083883 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238 - 239 °C; 238-239°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%