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

• ChemBase ID: 31725
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: c1(cc(=O)n(c2c1cccc2)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C11H9NO3/c1-12-9-5-3-2-4-7(9)8(11(14)15)6-10(12)13/h2-6H,1H3,(H,14,15)
• InChIKey: FPUDHXQUWBZZMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxylic acid
• IUPAC Traditional name: 1-methyl-2-oxoquinoline-4-carboxylic acid
• Synonyms: 1-Methyl-2-oxo-1,2-dihydro-quinoline-4-carboxylic acid; 1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxylic acid; 1-methyl-2-oxo-1,2-dihydro-4-quinolinecarboxylic acid

Database IDs

• CAS Number: 62542-44-3
• MDL Number: MFCD03197124
• PubChem SID: 160995032
• PubChem CID: 10465472

CALCULATED PROPERTIES

• Acid pKa: 3.1890142
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3353293
• LogD (pH = 7.4): -2.4950633
• Log P: 0.9522956
• Molar Refractivity: 54.3943 cm^3
• Polarizability: 20.361002 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 - 252°C
• Hydrophobicity(logP): 1.344

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

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