2-oxo-1,2-dihydroquinoline-4-carboxylic acid

• ChemBase ID: 287197
• Molecular Formular: C10H7NO3
• Molecular Mass: 189.16748
• Monoisotopic Mass: 189.04259309
• SMILES: c1cccc2c1c(cc(=O)[nH]2)C(=O)O
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C10H7NO3/c12-9-5-7(10(13)14)6-3-1-2-4-8(6)11-9/h1-5H,(H,11,12)(H,13,14)
• InChIKey: MFSHNFBQNVGXJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1,2-dihydroquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-oxocinchoninic acid
• Synonyms: 2-oxo-1,2-dihydroquinoline-4-carboxylic acid; 2-Hydroxyquinoline-4-carboxylic acid

Database IDs

• CAS Number: 84906-81-0; 15733-89-8
• MDL Number: MFCD00023942
• PubChem SID: 180672728
• PubChem CID: 85076

CALCULATED PROPERTIES

• Acid pKa: 3.0803635
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3005834
• LogD (pH = 7.4): -2.37601
• Log P: 1.0882295
• Molar Refractivity: 51.2784 cm^3
• Polarizability: 18.53005 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%