methyl 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-7-carboxylate

• ChemBase ID: 43839
• Molecular Formular: C10H6ClF3N2O2
• Molecular Mass: 278.6150496
• Monoisotopic Mass: 278.00698978
• SMILES: c1(c(c(c2n(c1)ccn2)Cl)C(=O)OC)C(F)(F)F
• Canonical SMILES: COC(=O)c1c(Cl)c2nccn2cc1C(F)(F)F
• InChI: InChI=1S/C10H6ClF3N2O2/c1-18-9(17)6-5(10(12,13)14)4-16-3-2-15-8(16)7(6)11/h2-4H,1H3
• InChIKey: KTDGNCMXDISLSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-7-carboxylate
• IUPAC Traditional name: methyl 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-7-carboxylate
• Synonyms: methyl 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-7-carboxylate; Methyl 8-chloro-6-(trifluoromethyl)imidazo-[1,2-a]pyridine-7-carboxylate

Database IDs

• MDL Number: MFCD12827781
• PubChem SID: 162048602
• PubChem CID: 45588312

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0405269
• LogD (pH = 7.4): 2.2414575
• Log P: 2.2449195
• Molar Refractivity: 58.7402 cm^3
• Polarizability: 21.123661 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 98 °C; 97-98°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%