ethyl 6,7-dichloro-4-hydroxyquinoline-2-carboxylate

• ChemBase ID: 795969
• Molecular Formular: C12H9Cl2NO3
• Molecular Mass: 286.11076
• Monoisotopic Mass: 284.99594851
• SMILES: c1(cc2c(cc1Cl)c(cc(n2)C(=O)OCC)O)Cl
• Canonical SMILES: CCOC(=O)c1cc(O)c2c(n1)cc(c(c2)Cl)Cl
• InChI: InChI=1S/C12H9Cl2NO3/c1-2-18-12(17)10-5-11(16)6-3-7(13)8(14)4-9(6)15-10/h3-5H,2H2,1H3,(H,15,16)
• InChIKey: QCPFHBJJBRCWDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6,7-dichloro-4-hydroxyquinoline-2-carboxylate
• IUPAC Traditional name: ethyl 6,7-dichloro-4-hydroxyquinoline-2-carboxylate
• Synonyms: 2-Quinolinecarboxylic acid, 6,7-dichloro-4-hydroxy-, ethyl ester

Database IDs

• CAS Number: 157848-09-4

CALCULATED PROPERTIES

• Acid pKa: 9.717332
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5815327
• LogD (pH = 7.4): 3.5795147
• Log P: 3.5815597
• Molar Refractivity: 67.9717 cm^3
• Polarizability: 27.634249 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%