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

• ChemBase ID: 43580
• Molecular Formular: C11H9F3N2O2
• Molecular Mass: 258.1965696
• Monoisotopic Mass: 258.0616122
• SMILES: c1(cn2c(cc1)nc(c2)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1cn2c(n1)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C11H9F3N2O2/c1-2-18-10(17)8-6-16-5-7(11(12,13)14)3-4-9(16)15-8/h3-6H,2H2,1H3
• InChIKey: NPJTXOGHERSPFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate
• IUPAC Traditional name: ethyl 6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate
• Synonyms: 6-(Trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid ethyl ester; Ethyl 6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate; Ethyl 6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate

Database IDs

• CAS Number: 860457-99-4
• MDL Number: MFCD11100212
• PubChem SID: 162048343
• PubChem CID: 27282727

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1722987
• LogD (pH = 7.4): 2.18339
• Log P: 2.1835332
• Molar Refractivity: 58.312 cm^3
• Polarizability: 20.868357 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 126 °C; 125-126°C; 153-155°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: >95%; 95%