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

• ChemBase ID: 42703
• Molecular Formular: C11H8F3IN2O2
• Molecular Mass: 384.0930996
• Monoisotopic Mass: 383.95826017
• SMILES: c1cc(cn2c1nc(c2C(=O)OCC)C(F)(F)F)I
• Canonical SMILES: CCOC(=O)c1c(nc2n1cc(I)cc2)C(F)(F)F
• InChI: InChI=1S/C11H8F3IN2O2/c1-2-19-10(18)8-9(11(12,13)14)16-7-4-3-6(15)5-17(7)8/h3-5H,2H2,1H3
• InChIKey: WYRFCNDHGVYFQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06496246
• PubChem SID: 162047466
• PubChem CID: 16413755

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.232369
• LogD (pH = 7.4): 3.2324774
• Log P: 3.2324789
• Molar Refractivity: 71.552 cm^3
• Polarizability: 26.398579 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 149 °C; 148-149°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%