methyl 2-[8-iodo-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]acetate

• ChemBase ID: 44152
• Molecular Formular: C11H8F3IN2O2
• Molecular Mass: 384.0930996
• Monoisotopic Mass: 383.95826017
• SMILES: c1(cn2c(c(c1)I)nc(c2)CC(=O)OC)C(F)(F)F
• Canonical SMILES: COC(=O)Cc1nc2n(c1)cc(cc2I)C(F)(F)F
• InChI: InChI=1S/C11H8F3IN2O2/c1-19-9(18)3-7-5-17-4-6(11(12,13)14)2-8(15)10(17)16-7/h2,4-5H,3H2,1H3
• InChIKey: HRHUMTJCPYZLKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[8-iodo-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]acetate
• IUPAC Traditional name: methyl 2-[8-iodo-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]acetate
• Synonyms: Methyl 2-[8-iodo-6-(trifluoromethyl)imidazo-[1,2-a]pyridin-2-yl]acetate; methyl 2-[8-iodo-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]acetate

Database IDs

• MDL Number: MFCD11553037
• PubChem SID: 162048915
• PubChem CID: 30772147

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.559166
• LogD (pH = 7.4): 2.7330582
• Log P: 2.735835
• Molar Refractivity: 70.9773 cm^3
• Polarizability: 26.416916 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 °C; 126°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%