ethyl 6,8-dichloro-4-hydroxyquinoline-3-carboxylate

• ChemBase ID: 291447
• Molecular Formular: C12H9Cl2NO3
• Molecular Mass: 286.11076
• Monoisotopic Mass: 284.99594851
• SMILES: O=C(c1c(O)c2cc(Cl)cc(Cl)c2nc1)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1O)cc(cc2Cl)Cl
• InChI: InChI=1S/C12H9Cl2NO3/c1-2-18-12(17)8-5-15-10-7(11(8)16)3-6(13)4-9(10)14/h3-5H,2H2,1H3,(H,15,16)
• InChIKey: HFSJXUVDOXWRGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6,8-dichloro-4-hydroxyquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 6,8-dichloro-4-hydroxyquinoline-3-carboxylate
• Synonyms: Ethyl 6,8-dichloro-4-hydroxyquinoline-3-carboxylate; 6,8-DICHLORO-4-HYDROXYQUINOLINE-3-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 25771-89-5
• MDL Number: MFCD00173372
• PubChem SID: 180676978
• PubChem CID: 269214

CALCULATED PROPERTIES

• Acid pKa: 10.209996
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0457006
• LogD (pH = 7.4): 4.045053
• Log P: 4.0457096
• Molar Refractivity: 68.3437 cm^3
• Polarizability: 27.622673 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%