ethyl 5,8-dichloro-4-hydroxyquinoline-3-carboxylate

• ChemBase ID: 815946
• Molecular Formular: C12H9Cl2NO3
• Molecular Mass: 286.11076
• Monoisotopic Mass: 284.99594851
• SMILES: c1c(c2c(c(c1)Cl)c(c(cn2)C(=O)OCC)O)Cl
• Canonical SMILES: CCOC(=O)c1cnc2c(c1O)c(Cl)ccc2Cl
• InChI: InChI=1S/C12H9Cl2NO3/c1-2-18-12(17)6-5-15-10-8(14)4-3-7(13)9(10)11(6)16/h3-5H,2H2,1H3,(H,15,16)
• InChIKey: MMRHKXWWTBNUAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5,8-dichloro-4-hydroxyquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 5,8-dichloro-4-hydroxyquinoline-3-carboxylate
• Synonyms: 5,8-DICHLORO-4-HYDROXYQUINOLINE-3-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 35975-58-7

CALCULATED PROPERTIES

• Acid pKa: 9.91668
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.045692
• LogD (pH = 7.4): 4.044422
• Log P: 4.0457096
• Molar Refractivity: 68.3437 cm^3
• Polarizability: 27.634483 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%