6-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid

• ChemBase ID: 58406
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: c12c(NC(=O)CC1C(=O)O)ccc(c2)C
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)O)C
• InChI: InChI=1S/C11H11NO3/c1-6-2-3-9-7(4-6)8(11(14)15)5-10(13)12-9/h2-4,8H,5H2,1H3,(H,12,13)(H,14,15)
• InChIKey: JFIPUEDLUPIYIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid
• IUPAC Traditional name: 6-methyl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylic acid
• Synonyms: 6-Methyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD09743465
• PubChem SID: 162063169
• PubChem CID: 24721678

CALCULATED PROPERTIES

• Acid pKa: 4.0570154
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.20203996
• LogD (pH = 7.4): -1.8726751
• Log P: 1.2527847
• Molar Refractivity: 55.467 cm^3
• Polarizability: 20.469866 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