4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase ID: 18171
• Molecular Formular: C10H7NO3
• Molecular Mass: 189.16748
• Monoisotopic Mass: 189.04259309
• SMILES: c12c([nH]cc(c1=O)C(=O)O)cccc2
• Canonical SMILES: OC(=O)c1c[nH]c2c(c1=O)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-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 4-oxo-1H-quinoline-3-carboxylic acid
• Synonyms: 4-Oxo-1,4-dihydroquinoline-3-carboxylic acid

Database IDs

• CAS Number: 13721-01-2
• MDL Number: MFCD00498984
• PubChem SID: 160981478
• PubChem CID: 220875

CALCULATED PROPERTIES

• Acid pKa: 5.8201313
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3707858
• LogD (pH = 7.4): 0.1581516
• Log P: 1.537173
• Molar Refractivity: 51.093 cm^3
• Polarizability: 18.459696 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 - 252°C
• Hydrophobicity(logP): 1.446

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%