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

• ChemBase ID: 42700
• Molecular Formular: C10H7F3N2O2
• Molecular Mass: 244.1699896
• Monoisotopic Mass: 244.04596213
• SMILES: c1(cccn2c1nc(c2C(=O)O)C(F)(F)F)C
• Canonical SMILES: OC(=O)c1n2cccc(c2nc1C(F)(F)F)C
• InChI: InChI=1S/C10H7F3N2O2/c1-5-3-2-4-15-6(9(16)17)7(10(11,12)13)14-8(5)15/h2-4H,1H3,(H,16,17)
• InChIKey: MBAKSFFHEPDPHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylic acid
• IUPAC Traditional name: 8-methyl-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylic acid
• Synonyms: 8-Methyl-2-(trifluoromethyl)imidazo-[1,2-a]pyridine-3-carboxylic acid; 8-methyl-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylic acid

Database IDs

• CAS Number: 874776-53-1
• MDL Number: MFCD03407573
• PubChem SID: 162047463
• PubChem CID: 16413746

CALCULATED PROPERTIES

• Acid pKa: 3.546838
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.001513802
• LogD (pH = 7.4): -1.2947953
• Log P: 1.7980253
• Molar Refractivity: 53.713 cm^3
• Polarizability: 18.797283 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 197 °C; 196-197°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%