1,2,3,4,5,6,7,8-octahydroquinoline-2,5-dione

• ChemBase ID: 42215
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C12=C(NC(=O)CC2)CCCC1=O
• Canonical SMILES: O=C1CCC2=C(N1)CCCC2=O
• InChI: InChI=1S/C9H11NO2/c11-8-3-1-2-7-6(8)4-5-9(12)10-7/h1-5H2,(H,10,12)
• InChIKey: KNRFNTVMEIIKEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4,5,6,7,8-octahydroquinoline-2,5-dione
• IUPAC Traditional name: 1,3,4,6,7,8-hexahydroquinoline-2,5-dione
• Synonyms: 4,6,7,8-Tetrahydro-2,5(1H,3H)-quinolinedione; 4,6,7,8-Tetrahydroquinoline-2,5(1H,3H)-dione; 2,5-Dioxo-1,2,3,4,5,6,7,8-octahydroquinoline; 4,6,7,8-Tetrahydro-3,4,5,6,7,8-hexahydrocarbostyril-5-one; NSC 160504

Database IDs

• CAS Number: 5057-12-5
• MDL Number: MFCD01111799
• PubChem SID: 162046978
• PubChem CID: 293641

CALCULATED PROPERTIES

• Acid pKa: 12.952658
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.028720843
• LogD (pH = 7.4): 0.02871978
• Log P: 0.028720856
• Molar Refractivity: 45.0691 cm^3
• Polarizability: 16.910316 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 196 - 198 °C; 196-198°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%