ethyl 8-bromo-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylate

• ChemBase ID: 43314
• Molecular Formular: C11H8BrF3N2O2
• Molecular Mass: 337.0926296
• Monoisotopic Mass: 335.97212417
• SMILES: c1(c(n2c(n1)c(ccc2)Br)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1c(nc2n1cccc2Br)C(F)(F)F
• InChI: InChI=1S/C11H8BrF3N2O2/c1-2-19-10(18)7-8(11(13,14)15)16-9-6(12)4-3-5-17(7)9/h3-5H,2H2,1H3
• InChIKey: JQHNAZOKLOJAAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 8-bromo-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 8-bromo-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylate
• Synonyms: ethyl 8-bromo-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylate; Ethyl 8-bromo-2-(trifluoromethyl)imidazo-[1,2-a]pyridine-3-carboxylate

Database IDs

• CAS Number: 1038389-86-4
• MDL Number: MFCD12025881
• PubChem SID: 162048077
• PubChem CID: 45588237

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.072267
• LogD (pH = 7.4): 3.0722866
• Log P: 3.0722868
• Molar Refractivity: 65.8123 cm^3
• Polarizability: 24.016285 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108 °C; 106-108°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%