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

• ChemBase ID: 44012
• Molecular Formular: C11H8F3IN2O2
• Molecular Mass: 384.0930996
• Monoisotopic Mass: 383.95826017
• SMILES: c1(cn2c(c(c1)I)nc(c2)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1nc2n(c1)cc(cc2I)C(F)(F)F
• InChI: InChI=1S/C11H8F3IN2O2/c1-2-19-10(18)8-5-17-4-6(11(12,13)14)3-7(15)9(17)16-8/h3-5H,2H2,1H3
• InChIKey: DCYJMANQARCUIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11841000
• PubChem SID: 162048775
• PubChem CID: 36995469

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1105545
• LogD (pH = 7.4): 3.1124535
• Log P: 3.1124775
• Molar Refractivity: 71.6745 cm^3
• Polarizability: 26.405787 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 155 °C; 154-155°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%