6,8-dichloro-4-hydroxyquinoline-3-carboxylic acid

• ChemBase ID: 813128
• Molecular Formular: C10H5Cl2NO3
• Molecular Mass: 258.0576
• Monoisotopic Mass: 256.96464839
• SMILES: c1c(c2c(cc1Cl)c(c(cn2)C(=O)O)O)Cl
• Canonical SMILES: Clc1cc(Cl)c2c(c1)c(O)c(cn2)C(=O)O
• InChI: InChI=1S/C10H5Cl2NO3/c11-4-1-5-8(7(12)2-4)13-3-6(9(5)14)10(15)16/h1-3H,(H,13,14)(H,15,16)
• InChIKey: MWYNRQAQJXKFLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dichloro-4-hydroxyquinoline-3-carboxylic acid
• IUPAC Traditional name: 6,8-dichloro-4-hydroxyquinoline-3-carboxylic acid
• Synonyms: 6,8-DICHLORO-4-HYDROXYQUINOLINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 35973-27-4

CALCULATED PROPERTIES

• Acid pKa: 3.4642553
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3166496
• LogD (pH = 7.4): -0.04284584
• Log P: 3.3430073
• Molar Refractivity: 58.826 cm^3
• Polarizability: 23.726152 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%