2-methyl-4-oxo-1,4-dihydroquinoline-8-carboxylic acid

• ChemBase ID: 31054
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: c12c(C(=O)O)cccc1c(=O)cc([nH]2)C
• Canonical SMILES: OC(=O)c1cccc2c1[nH]c(C)cc2=O
• InChI: InChI=1S/C11H9NO3/c1-6-5-9(13)7-3-2-4-8(11(14)15)10(7)12-6/h2-5H,1H3,(H,12,13)(H,14,15)
• InChIKey: XLMDCSSVRUUIGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-oxo-1,4-dihydroquinoline-8-carboxylic acid
• IUPAC Traditional name: 2-methyl-4-oxo-1H-quinoline-8-carboxylic acid
• Synonyms: 2-Methyl-4-oxo-1,4-dihydro-quinoline-8-carboxylic acid; 2-methyl-4-oxo-1,4-dihydroquinoline-8-carboxylic acid

Database IDs

• CAS Number: 384364-07-2
• MDL Number: MFCD03808172; MFCD03266238
• PubChem SID: 160994361
• PubChem CID: 905570

CALCULATED PROPERTIES

• Acid pKa: 3.5567992
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.12742151
• LogD (pH = 7.4): -1.5480855
• Log P: 1.8095856
• Molar Refractivity: 58.094 cm^3
• Polarizability: 20.265007 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds