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

• ChemBase ID: 118906
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: c1(c(=O)[nH]c2c(c1)C(=O)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2C(=O)CCCc2[nH]c1=O
• InChI: InChI=1S/C11H11NO4/c1-16-11(15)7-5-6-8(12-10(7)14)3-2-4-9(6)13/h5H,2-4H2,1H3,(H,12,14)
• InChIKey: NNYXUVSUSOCWRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09439060
• PubChem SID: 162102580
• PubChem CID: 16653142

CALCULATED PROPERTIES

• Acid pKa: 10.313176
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.26484224
• LogD (pH = 7.4): 0.26437855
• Log P: 0.26484814
• Molar Refractivity: 57.0058 cm^3
• Polarizability: 21.18092 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.505

Product Information

• Purity: 95+%