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

• ChemBase ID: 51274
• Molecular Formular: C11H9F3N2O2
• Molecular Mass: 258.1965696
• Monoisotopic Mass: 258.0616122
• SMILES: n12c(nc(c2)CC(=O)OC)ccc(c1)C(F)(F)F
• Canonical SMILES: COC(=O)Cc1cn2c(n1)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C11H9F3N2O2/c1-18-10(17)4-8-6-16-5-7(11(12,13)14)2-3-9(16)15-8/h2-3,5-6H,4H2,1H3
• InChIKey: ATVOLGBJWBLNQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16140311
• PubChem SID: 162056037
• PubChem CID: 50853217

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.234899
• LogD (pH = 7.4): 1.7909462
• Log P: 1.8068906
• Molar Refractivity: 57.6148 cm^3
• Polarizability: 20.88005 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 90 °C; 89-90°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%