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

• ChemBase ID: 42699
• Molecular Formular: C9H5F3N2O2
• Molecular Mass: 230.1434096
• Monoisotopic Mass: 230.03031207
• SMILES: c1cccn2c1nc(c2C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1n2ccccc2nc1C(F)(F)F
• InChI: InChI=1S/C9H5F3N2O2/c10-9(11,12)7-6(8(15)16)14-4-2-1-3-5(14)13-7/h1-4H,(H,15,16)
• InChIKey: WJFKWYWCMPJWQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 73221-19-9
• MDL Number: MFCD06496239
• PubChem SID: 162047462
• PubChem CID: 342316

CALCULATED PROPERTIES

• Acid pKa: 3.4797425
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.50907475
• LogD (pH = 7.4): -1.8076657
• Log P: 1.3512096
• Molar Refractivity: 48.6718 cm^3
• Polarizability: 17.0867 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196 °C; 194-196°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%