2,2,4-trimethyl-2,6-dihydroquinolin-6-one

• ChemBase ID: 167739
• Molecular Formular: C12H13NO
• Molecular Mass: 187.23772
• Monoisotopic Mass: 187.09971404
• SMILES: C1=CC2=NC(C=C(C2=CC1=O)C)(C)C
• Canonical SMILES: O=C1C=CC2=NC(C=C(C2=C1)C)(C)C
• InChI: InChI=1S/C12H13NO/c1-8-7-12(2,3)13-11-5-4-9(14)6-10(8)11/h4-7H,1-3H3
• InChIKey: JPOWOWQYHLDQDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,4-trimethyl-2,6-dihydroquinolin-6-one
• IUPAC Traditional name: 2,2,4-trimethylquinolin-6-one
• Synonyms: 2,2,4-Trimethyl-6(2H)-quinolinone; 2,2,4-Trimethyl-2,6-dihydro-6-quinolinone; QI; 2,6-Dihydro-2,2,4-trimethyl-6-quinolone

Database IDs

• CAS Number: 4071-18-5
• PubChem SID: 162261872
• PubChem CID: 6451639

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.131843
• LogD (pH = 7.4): 2.357741
• Log P: 2.3615365
• Molar Refractivity: 59.5107 cm^3
• Polarizability: 21.455423 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Dark Yellow Solid
• Melting Point: 43-45°C

Safety Information

• Storage Condition: Amber Vial, Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - D449900

A metabolite of Ethoxyquin. An oxidation product of the antidegradant Ethoxyquin found in the muscle of Atlantic salmon.

REFERENCES

• Kahl, R., et al.: Toxicology, 28, 229 (1983)
• Burka, L., et al.: Xenobiotica, 26, 597 (1983)
• Bammler, T., et al.: Toxicol. Sci., 54, 30 (1983)
• Hayes, J., et al.: Cancer, 174, 103 (1983)