ethyl 5,7-dichloro-4-hydroxyquinoline-3-carboxylate

• ChemBase ID: 88059
• Molecular Formular: C12H9Cl2NO3
• Molecular Mass: 286.11076
• Monoisotopic Mass: 284.99594851
• SMILES: n1cc(c(c2c1cc(cc2Cl)Cl)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1O)c(Cl)cc(c2)Cl
• InChI: InChI=1S/C12H9Cl2NO3/c1-2-18-12(17)7-5-15-9-4-6(13)3-8(14)10(9)11(7)16/h3-5H,2H2,1H3,(H,15,16)
• InChIKey: ZGUZVDPXYSBFGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5,7-dichloro-4-hydroxyquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 5,7-dichloro-4-hydroxyquinoline-3-carboxylate
• Synonyms: 5,7-DICHLORO-4-HYDROXYQUINOLINE-3-CARBOXYLIC ACID ETHYL ESTER; Ethyl 5,7-dichloro-4-hydroxyquinoline-3-carboxylate 97%

Database IDs

• CAS Number: 93514-82-0
• MDL Number: MFCD00173409
• PubChem SID: 162075099
• PubChem CID: 735349

CALCULATED PROPERTIES

• Acid pKa: 9.971122
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0456915
• LogD (pH = 7.4): 4.044573
• Log P: 4.0457096
• Molar Refractivity: 68.3437 cm^3
• Polarizability: 27.61986 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%