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

• ChemBase ID: 40205
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: N1C(=O)C(CC2=C1CCCC2=O)C
• Canonical SMILES: CC1CC2=C(NC1=O)CCCC2=O
• InChI: InChI=1S/C10H13NO2/c1-6-5-7-8(11-10(6)13)3-2-4-9(7)12/h6H,2-5H2,1H3,(H,11,13)
• InChIKey: FLMLEBLKNYPOER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1,2,3,4,5,6,7,8-octahydroquinoline-2,5-dione
• IUPAC Traditional name: 3-methyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
• Synonyms: 3-Methyl-3,4,7,8-tetrahydro-2,5(1H,6H)-quinolinedione

Database IDs

• CAS Number: 77903-18-5
• MDL Number: MFCD13184135
• PubChem SID: 162044968
• PubChem CID: 12742313

CALCULATED PROPERTIES

• Acid pKa: 12.920386
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5717071
• LogD (pH = 7.4): 0.571706
• Log P: 0.5717071
• Molar Refractivity: 49.6436 cm^3
• Polarizability: 18.744337 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208 °C; 206-208°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%