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

• ChemBase ID: 255267
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: c1([nH]c2c(c(=O)c1)cc(cc2)C)C(=O)O
• Canonical SMILES: Cc1ccc2c(c1)c(=O)cc([nH]2)C(=O)O
• InChI: InChI=1S/C11H9NO3/c1-6-2-3-8-7(4-6)10(13)5-9(12-8)11(14)15/h2-5H,1H3,(H,12,13)(H,14,15)
• InChIKey: YZLHMOMDUOBOBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4-oxo-1,4-dihydroquinoline-2-carboxylic acid
• IUPAC Traditional name: 6-methyl-4-oxo-1H-quinoline-2-carboxylic acid
• Synonyms: 6-methyl-4-oxo-1,4-dihydroquinoline-2-carboxylic acid

Database IDs

• MDL Number: MFCD09971510
• PubChem SID: 164311177
• PubChem CID: 19735227

CALCULATED PROPERTIES

• Acid pKa: 3.3111877
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.08066202
• LogD (pH = 7.4): -1.3222301
• Log P: 2.090978
• Molar Refractivity: 57.3652 cm^3
• Polarizability: 20.216278 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.666

Product Information

• Purity: 95%