ethyl 3-bromo-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate

• ChemBase ID: 43628
• Molecular Formular: C11H8BrF3N2O2
• Molecular Mass: 337.0926296
• Monoisotopic Mass: 335.97212417
• SMILES: n12c(c(nc1ccc(c2)C(F)(F)F)C(=O)OCC)Br
• Canonical SMILES: CCOC(=O)c1nc2n(c1Br)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C11H8BrF3N2O2/c1-2-19-10(18)8-9(12)17-5-6(11(13,14)15)3-4-7(17)16-8/h3-5H,2H2,1H3
• InChIKey: HWFCCBLILMNNML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-bromo-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate
• IUPAC Traditional name: ethyl 3-bromo-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate
• Synonyms: Ethyl 3-bromo-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate; Ethyl 3-bromo-6-(trifluoromethyl)imidazo-[1,2-a]pyridine-2-carboxylate

Database IDs

• MDL Number: MFCD12025928
• PubChem SID: 162048391
• PubChem CID: 45588279

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6517231
• LogD (pH = 7.4): 2.6526296
• Log P: 2.6526413
• Molar Refractivity: 65.7168 cm^3
• Polarizability: 24.048916 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 135 °C; 134-135°C

Safety Information

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

Product Information

• Purity: >95%