2-oxo-1,2-dihydroquinoline-3-carboxylic acid

• ChemBase ID: 44064
• Molecular Formular: C10H7NO3
• Molecular Mass: 189.16748
• Monoisotopic Mass: 189.04259309
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C10H7NO3/c12-9-7(10(13)14)5-6-3-1-2-4-8(6)11-9/h1-5H,(H,11,12)(H,13,14)
• InChIKey: XOQQVKDBGLYPGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1,2-dihydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 2-oxo-1H-quinoline-3-carboxylic acid
• Synonyms: 2-Oxo-1,2-dihydro-3-quinolinecarboxylic acid; 2-Hydroxyquinoline-3-carboxylic acid; 1,2-Dihydro-2-oxoquinoline-3-carboxylic acid; 2-oxo-1,2-dihydroquinoline-3-carboxylic acid

Database IDs

• CAS Number: 2003-79-4
• MDL Number: MFCD01550054; MFCD01110561
• PubChem SID: 162048827
• PubChem CID: 332488

CALCULATED PROPERTIES

• Acid pKa: 3.496824
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8103505
• LogD (pH = 7.4): -2.1919487
• Log P: 1.1843854
• Molar Refractivity: 51.3535 cm^3
• Polarizability: 18.53624 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 330 - 332 °C; 330-332°C
• Hydrophobicity(logP): 0.954

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%; 95%