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

• ChemBase ID: 39720
• Molecular Formular: C11H8ClF3N2O2
• Molecular Mass: 292.6416296
• Monoisotopic Mass: 292.02263985
• SMILES: c1(cn2c(c(c1)Cl)nc(c2)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1nc2n(c1)cc(cc2Cl)C(F)(F)F
• InChI: InChI=1S/C11H8ClF3N2O2/c1-2-19-10(18)8-5-17-4-6(11(13,14)15)3-7(12)9(17)16-8/h3-5H,2H2,1H3
• InChIKey: AKACORAIGDTIFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 353258-31-8
• MDL Number: MFCD01833013
• PubChem SID: 161003027
• PubChem CID: 737427

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7861934
• LogD (pH = 7.4): 2.7875605
• Log P: 2.7875779
• Molar Refractivity: 63.1168 cm^3
• Polarizability: 22.895905 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-127°C; 132 - 134 °C; 132-134°C

Safety Information

• Storage Warning: IRRITANT; 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%