ethyl 8-iodo-2,6-bis(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylate

• ChemBase ID: 43639
• Molecular Formular: C12H7F6IN2O2
• Molecular Mass: 452.0910692
• Monoisotopic Mass: 451.94564479
• SMILES: c1(c(n2c(n1)c(cc(c2)C(F)(F)F)I)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1n2cc(cc(c2nc1C(F)(F)F)I)C(F)(F)F
• InChI: InChI=1S/C12H7F6IN2O2/c1-2-23-10(22)7-8(12(16,17)18)20-9-6(19)3-5(4-21(7)9)11(13,14)15/h3-4H,2H2,1H3
• InChIKey: COZNRFFDIHIHGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 8-iodo-2,6-bis(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 8-iodo-2,6-bis(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylate
• Synonyms: ethyl 8-iodo-2,6-bis(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylate; Ethyl 8-iodo-2,6-bis(trifluoromethyl)imidazo-[1,2-a]pyridine-3-carboxylate

Database IDs

• MDL Number: MFCD12498697
• PubChem SID: 162048402
• PubChem CID: 45588283

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1103077
• LogD (pH = 7.4): 4.110327
• Log P: 4.1103272
• Molar Refractivity: 77.5257 cm^3
• Polarizability: 28.132559 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 168 °C; 167-168°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%