ethyl 2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylate

• ChemBase ID: 22212
• Molecular Formular: C11H9F3N2O2
• Molecular Mass: 258.1965696
• Monoisotopic Mass: 258.0616122
• SMILES: c1cccn2c1nc(c2C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1n2ccccc2nc1C(F)(F)F
• InChI: InChI=1S/C11H9F3N2O2/c1-2-18-10(17)8-9(11(12,13)14)15-7-5-3-4-6-16(7)8/h3-6H,2H2,1H3
• InChIKey: ISALURNCDIZZRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylate
• Synonyms: Ethyl 2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylate

Database IDs

• CAS Number: 108438-46-6
• MDL Number: MFCD06496237
• PubChem SID: 160985519
• PubChem CID: 16413745

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3034093
• LogD (pH = 7.4): 2.3035326
• Log P: 2.3035343
• Molar Refractivity: 58.1895 cm^3
• Polarizability: 20.8713 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 102 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%