1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid

• ChemBase ID: 308445
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc2CCCCc2n(c1=O)C
• InChI: InChI=1S/C11H13NO3/c1-12-9-5-3-2-4-7(9)6-8(10(12)13)11(14)15/h6H,2-5H2,1H3,(H,14,15)
• InChIKey: WYPVZWSIJLPQGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
• Synonyms: 1-methyl-2-oxo-1,2,5,6,7,8-hexahydro-3-quinolinecarboxylic acid

Database IDs

• CAS Number: 88347-36-8
• MDL Number: MFCD12030939

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.55462766
• LogD (pH = 7.4): -2.2658298
• Log P: 0.7765802
• Molar Refractivity: 56.4402 cm^3
• Polarizability: 20.80953 Å^3
• Polar Surface Area: 57.61 Å^2