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

• ChemBase ID: 297349
• Molecular Formular: C9H5F3N2O2
• Molecular Mass: 230.1434096
• Monoisotopic Mass: 230.03031207
• SMILES: c1cc(c2nc(cn2c1)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1cn2c(n1)c(ccc2)C(F)(F)F
• InChI: InChI=1S/C9H5F3N2O2/c10-9(11,12)5-2-1-3-14-4-6(8(15)16)13-7(5)14/h1-4H,(H,15,16)
• InChIKey: QRXSLIVFFDRFEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22682817
• PubChem SID: 180682880
• PubChem CID: 59443885

CALCULATED PROPERTIES

• Acid pKa: 1.9662249
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5738435
• LogD (pH = 7.4): -1.756665
• Log P: 0.6607903
• Molar Refractivity: 48.7943 cm^3
• Polarizability: 17.086355 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%