ethyl 7-methyl-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylate

• ChemBase ID: 43423
• Molecular Formular: C12H11F3N2O2
• Molecular Mass: 272.2231496
• Monoisotopic Mass: 272.07726226
• SMILES: c1c(ccn2c1nc(c2C(=O)OCC)C(F)(F)F)C
• Canonical SMILES: CCOC(=O)c1n2ccc(cc2nc1C(F)(F)F)C
• InChI: InChI=1S/C12H11F3N2O2/c1-3-19-11(18)9-10(12(13,14)15)16-8-6-7(2)4-5-17(8)9/h4-6H,3H2,1-2H3
• InChIKey: ZYWXJQZELANTBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-methyl-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 7-methyl-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylate
• Synonyms: ethyl 7-methyl-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylate; Ethyl 7-methyl-2-(trifluoromethyl)imidazo-[1,2-a]pyridine-3-carboxylate

Database IDs

• CAS Number: 874776-54-2
• MDL Number: MFCD03407574
• PubChem SID: 162048186
• PubChem CID: 25918786

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8168213
• LogD (pH = 7.4): 2.816954
• Log P: 2.8169556
• Molar Refractivity: 63.2307 cm^3
• Polarizability: 22.598331 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82 °C; 80-82°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%