5,8-dichloro-4-hydroxyquinoline-3-carboxylic acid

• ChemBase ID: 805237
• Molecular Formular: C10H5Cl2NO3
• Molecular Mass: 258.0576
• Monoisotopic Mass: 256.96464839
• SMILES: c1c(c2c(c(c1)Cl)c(c(cn2)C(=O)O)O)Cl
• Canonical SMILES: OC(=O)c1cnc2c(c1O)c(Cl)ccc2Cl
• InChI: InChI=1S/C10H5Cl2NO3/c11-5-1-2-6(12)8-7(5)9(14)4(3-13-8)10(15)16/h1-3H,(H,13,14)(H,15,16)
• InChIKey: HHFSLXPKUJQTQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,8-dichloro-4-hydroxyquinoline-3-carboxylic acid
• IUPAC Traditional name: 5,8-dichloro-4-hydroxyquinoline-3-carboxylic acid
• Synonyms: 5,8-DICHLORO-4-HYDROXYQUINOLINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 35973-26-3

CALCULATED PROPERTIES

• Acid pKa: 3.4656343
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3176289
• LogD (pH = 7.4): -0.04255693
• Log P: 3.3430073
• Molar Refractivity: 58.826 cm^3
• Polarizability: 23.73775 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%