5,7-dichloro-4-hydroxyquinoline-3-carboxylic acid

• ChemBase ID: 88060
• Molecular Formular: C10H5Cl2NO3
• Molecular Mass: 258.0576
• Monoisotopic Mass: 256.96464839
• SMILES: n1cc(c(c2c1cc(cc2Cl)Cl)O)C(=O)O
• Canonical SMILES: Clc1cc(Cl)c2c(c1)ncc(c2O)C(=O)O
• InChI: InChI=1S/C10H5Cl2NO3/c11-4-1-6(12)8-7(2-4)13-3-5(9(8)14)10(15)16/h1-3H,(H,13,14)(H,15,16)
• InChIKey: DEBOCPZCSPMQBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dichloro-4-hydroxyquinoline-3-carboxylic acid
• IUPAC Traditional name: 5,7-dichloro-4-hydroxyquinoline-3-carboxylic acid
• Synonyms: 5,7-dichloro-4-hydroxyquinoline-3-carboxylic acid; 5,7-Dichloro-4-hydroxyquinoline-3-carboxylic acid 97%

Database IDs

• CAS Number: 171850-30-9
• MDL Number: MFCD00219832
• PubChem SID: 162075100
• PubChem CID: 735362

CALCULATED PROPERTIES

• Acid pKa: 3.4961748
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.334723
• LogD (pH = 7.4): -0.037418924
• Log P: 3.3430073
• Molar Refractivity: 58.826 cm^3
• Polarizability: 23.723385 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%