ethyl 2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylate

• ChemBase ID: 60726
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: c1(c(=O)[nH]c2c(c1)C(=O)CCC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2C(=O)CCCc2[nH]c1=O
• InChI: InChI=1S/C12H13NO4/c1-2-17-12(16)8-6-7-9(13-11(8)15)4-3-5-10(7)14/h6H,2-5H2,1H3,(H,13,15)
• InChIKey: FFOFAQDXXXISML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate
• Synonyms: Ethyl 2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylate

Database IDs

• MDL Number: MFCD08592442
• PubChem SID: 162026467
• PubChem CID: 13133976

CALCULATED PROPERTIES

• Acid pKa: 10.313094
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6216502
• LogD (pH = 7.4): 0.62118644
• Log P: 0.6216561
• Molar Refractivity: 61.7544 cm^3
• Polarizability: 23.006788 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false