ethyl 4-chloro-5,8-difluoroquinoline-3-carboxylate

• ChemBase ID: 815847
• Molecular Formular: C12H8ClF2NO2
• Molecular Mass: 271.6472264
• Monoisotopic Mass: 271.02116262
• SMILES: c1c(c2c(c(c1)F)c(c(cn2)C(=O)OCC)Cl)F
• Canonical SMILES: CCOC(=O)c1cnc2c(c1Cl)c(F)ccc2F
• InChI: InChI=1S/C12H8ClF2NO2/c1-2-18-12(17)6-5-16-11-8(15)4-3-7(14)9(11)10(6)13/h3-5H,2H2,1H3
• InChIKey: JMOVJUQPVAVONE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-5,8-difluoroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-5,8-difluoroquinoline-3-carboxylate
• Synonyms: 4-CHLORO-5,8-DIFLUOROQUINOLINE-3-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 193827-70-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3806338
• LogD (pH = 7.4): 3.3806338
• Log P: 3.3806338
• Molar Refractivity: 61.9908 cm^3
• Polarizability: 24.56365 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%