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

• ChemBase ID: 44013
• Molecular Formular: C11H8ClF3N2O2
• Molecular Mass: 292.6416296
• Monoisotopic Mass: 292.02263985
• SMILES: c1(cn2c(cc1)nc(c2Cl)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1nc2n(c1Cl)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C11H8ClF3N2O2/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: BLEWMQFKCIOCPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11841001
• PubChem SID: 162048776
• PubChem CID: 36995471

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5017037
• LogD (pH = 7.4): 2.5025773
• Log P: 2.5025885
• Molar Refractivity: 63.1179 cm^3
• Polarizability: 22.910902 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 100 °C; 99-100°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%