1,2,5,6,7,8-hexahydroquinoline-2,5-dione

• ChemBase ID: 113293
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: c12c([nH]c(=O)cc1)CCCC2=O
• Canonical SMILES: O=C1CCCc2c1ccc(=O)[nH]2
• InChI: InChI=1S/C9H9NO2/c11-8-3-1-2-7-6(8)4-5-9(12)10-7/h4-5H,1-3H2,(H,10,12)
• InChIKey: AUMQUQJTKCJMPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,5,6,7,8-hexahydroquinoline-2,5-dione
• IUPAC Traditional name: 1,6,7,8-tetrahydroquinoline-2,5-dione
• Synonyms: 7,8-Dihydroquinoline-2,5(1H,6H)-dione; 1,2,5,6,7,8-hexahydroquinoline-2,5-dione; 7,8-Dihydro-1H,6H-quinoline-2,5-dione

Database IDs

• CAS Number: 15450-69-8
• MDL Number: MFCD00766821
• PubChem SID: 162097813
• PubChem CID: 267450

CALCULATED PROPERTIES

• Acid pKa: 10.956262
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.29837632
• LogD (pH = 7.4): 0.2982708
• Log P: 0.2983777
• Molar Refractivity: 46.1624 cm^3
• Polarizability: 16.663683 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.529
• Hydrophobicity(logP): -0.097

Product Information

• Purity: 95%; 95+%