4-hydroxyquinoline-3-carboxylic acid

• ChemBase ID: 114769
• Molecular Formular: C10H7NO3
• Molecular Mass: 189.16748
• Monoisotopic Mass: 189.04259309
• SMILES: c1(c(c2c(nc1)cccc2)O)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2c(c1O)cccc2
• InChI: InChI=1S/C10H7NO3/c12-9-6-3-1-2-4-8(6)11-5-7(9)10(13)14/h1-5H,(H,11,12)(H,13,14)
• InChIKey: ILNJBIQQAIIMEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxyquinoline-3-carboxylic acid
• IUPAC Traditional name: 4-hydroxyquinoline-3-carboxylic acid
• Synonyms: 4-Hydroxy-quinoline-3-carboxylic acid; 4-hydroxyquinoline-3-carboxylic acid

Database IDs

• CAS Number: 34785-11-0
• MDL Number: MFCD00598887
• PubChem SID: 162100022
• PubChem CID: 220875

CALCULATED PROPERTIES

• Acid pKa: 3.6829426
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.13346611
• LogD (pH = 7.4): -1.2427534
• Log P: 2.134918
• Molar Refractivity: 49.2164 cm^3
• Polarizability: 19.873976 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.472

Product Information

• Purity: 95+%; 98%
• Classification: Derivatives & analogs of Natural Compounds