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

• ChemBase ID: 293052
• Molecular Formular: C9H5F3N2O2
• Molecular Mass: 230.1434096
• Monoisotopic Mass: 230.03031207
• SMILES: O=C(c1cn2c(C(F)(F)F)cccc2n1)O
• Canonical SMILES: OC(=O)c1cn2c(n1)cccc2C(F)(F)F
• InChI: InChI=1S/C9H5F3N2O2/c10-9(11,12)6-2-1-3-7-13-5(8(15)16)4-14(6)7/h1-4H,(H,15,16)
• InChIKey: CXMISGPOTMRORO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid
• IUPAC Traditional name: 5-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid
• Synonyms: 5-(Trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid

Database IDs

• CAS Number: 1260798-62-6
• MDL Number: MFCD13193407
• PubChem SID: 180678583
• PubChem CID: 71464026

CALCULATED PROPERTIES

• Acid pKa: 2.0091372
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.49026304
• LogD (pH = 7.4): -1.7684835
• Log P: 0.050270535
• Molar Refractivity: 48.6718 cm^3
• Polarizability: 17.087526 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%