6-chloro-4-hydroxyquinoline-3-carboxylic acid

• ChemBase ID: 123026
• Molecular Formular: C10H6ClNO3
• Molecular Mass: 223.61254
• Monoisotopic Mass: 223.00362074
• SMILES: c1(c(c2c(nc1)ccc(c2)Cl)O)C(=O)O
• Canonical SMILES: Clc1ccc2c(c1)c(O)c(cn2)C(=O)O
• InChI: InChI=1S/C10H6ClNO3/c11-5-1-2-8-6(3-5)9(13)7(4-12-8)10(14)15/h1-4H,(H,12,13)(H,14,15)
• InChIKey: CDPXSMNKRFLXHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-hydroxyquinoline-3-carboxylic acid
• IUPAC Traditional name: 6-chloro-4-hydroxyquinoline-3-carboxylic acid
• Synonyms: 6-chloro-4-hydroxyquinoline-3-carboxylic acid

Database IDs

• CAS Number: 35973-14-9
• MDL Number: MFCD00065198
• PubChem SID: 162217379
• PubChem CID: 254956

CALCULATED PROPERTIES

• Acid pKa: 3.5159013
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7328414
• LogD (pH = 7.4): -0.64075744
• Log P: 2.7389627
• Molar Refractivity: 54.0212 cm^3
• Polarizability: 21.769659 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.901

Product Information

• Purity: 95%; 95+%; 98%