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

• ChemBase ID: 61166
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: c1(c(=O)[nH]c2c(c1)CC(CC2)C)C(=O)O
• Canonical SMILES: CC1CCc2c(C1)cc(c(=O)[nH]2)C(=O)O
• InChI: InChI=1S/C11H13NO3/c1-6-2-3-9-7(4-6)5-8(11(14)15)10(13)12-9/h5-6H,2-4H2,1H3,(H,12,13)(H,14,15)
• InChIKey: ZUFHBIONPYXSHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 6-methyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid
• Synonyms: 6-Methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD16070480
• PubChem SID: 162026907
• PubChem CID: 56687192

CALCULATED PROPERTIES

• Acid pKa: 4.18784
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.49027762
• LogD (pH = 7.4): -2.201789
• Log P: 0.8399232
• Molar Refractivity: 56.0921 cm^3
• Polarizability: 20.80953 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