6-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylic acid

• ChemBase ID: 51875
• Molecular Formular: C9H5F3N2O2
• Molecular Mass: 230.1434096
• Monoisotopic Mass: 230.03031207
• SMILES: n12c(cnc2ccc(c1)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2n1cc(cc2)C(F)(F)F
• InChI: InChI=1S/C9H5F3N2O2/c10-9(11,12)5-1-2-7-13-3-6(8(15)16)14(7)4-5/h1-4H,(H,15,16)
• InChIKey: MXEBZMQCMRVHSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylic acid
• Synonyms: 6-(Trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylic acid

Database IDs

• CAS Number: 1019021-78-3
• MDL Number: MFCD09994700
• PubChem SID: 162056638
• PubChem CID: 51072031

CALCULATED PROPERTIES

• Acid pKa: 2.677066
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.42954347
• LogD (pH = 7.4): -1.9348133
• Log P: 0.034995336
• Molar Refractivity: 49.0438 cm^3
• Polarizability: 17.082651 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 227 (dec) °C; 226-227°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%