7-(4-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid

• ChemBase ID: 60746
• Molecular Formular: C17H15NO4
• Molecular Mass: 297.3053
• Monoisotopic Mass: 297.10010797
• SMILES: c1(c(=O)[nH]c2c(c1)C(=O)CC(C2)c1ccc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)C1CC(=O)c2c(C1)[nH]c(=O)c(c2)C(=O)O
• InChI: InChI=1S/C17H15NO4/c1-9-2-4-10(5-3-9)11-6-14-12(15(19)7-11)8-13(17(21)22)16(20)18-14/h2-5,8,11H,6-7H2,1H3,(H,18,20)(H,21,22)
• InChIKey: NXSIUBVKCPDWHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 7-(4-methylphenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylic acid
• Synonyms: 7-(4-Methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD09439077
• PubChem SID: 162026487
• PubChem CID: 16653155

CALCULATED PROPERTIES

• Acid pKa: 3.8573592
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.17304467
• LogD (pH = 7.4): -1.4153566
• Log P: 1.8198652
• Molar Refractivity: 81.9215 cm^3
• Polarizability: 30.384174 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false