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

• ChemBase ID: 60742
• Molecular Formular: C10H9NO4
• Molecular Mass: 207.18276
• Monoisotopic Mass: 207.05315777
• SMILES: c1(c(=O)[nH]c2c(c1)C(=O)CCC2)C(=O)O
• Canonical SMILES: O=C1CCCc2c1cc(C(=O)O)c(=O)[nH]2
• InChI: InChI=1S/C10H9NO4/c12-8-3-1-2-7-5(8)4-6(10(14)15)9(13)11-7/h4H,1-3H2,(H,11,13)(H,14,15)
• InChIKey: PTCQJJXCYVJSNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylic acid
• Synonyms: 2,5-Dioxo-1,2,5,6,7,8-hexahydro-quinoline-3-carboxylic acid; 2,5-dioxo-1,2,5,6,7,8-hexahydro-3-quinolinecarboxylic acid; 2,5-Dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid

Database IDs

• CAS Number: 106551-76-2
• MDL Number: MFCD11043007; MFCD03423969
• PubChem SID: 162026483
• PubChem CID: 13535385

CALCULATED PROPERTIES

• Acid pKa: 3.8059103
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.810868
• LogD (pH = 7.4): -3.3741596
• Log P: -0.114379235
• Molar Refractivity: 52.2367 cm^3
• Polarizability: 19.121826 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 289 - 291°C
• Partition Coefficient: 0.241
• Hydrophobicity(logP): -0.152

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%