(2E)-1-(3-methylquinoxalin-2-yl)-3-phenylprop-2-en-1-one

• ChemBase ID: 166643
• Molecular Formular: C18H14N2O
• Molecular Mass: 274.31656
• Monoisotopic Mass: 274.11061308
• SMILES: c1ccc2c(c1)nc(c(n2)C)C(=O)/C=C/c1ccccc1
• Canonical SMILES: O=C(c1nc2ccccc2nc1C)/C=C/c1ccccc1
• InChI: InChI=1S/C18H14N2O/c1-13-18(20-16-10-6-5-9-15(16)19-13)17(21)12-11-14-7-3-2-4-8-14/h2-12H,1H3/b12-11+
• InChIKey: MWUVOSGDEVWDFA-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(3-methylquinoxalin-2-yl)-3-phenylprop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(3-methylquinoxalin-2-yl)-3-phenylprop-2-en-1-one
• Synonyms: 1-(3-Methyl-2-quinoxalinyl)-3-phenyl-2-propen-1-one; Desoxyquinocetone

Database IDs

• CAS Number: 80109-63-3
• PubChem SID: 162260776
• PubChem CID: 12752616

CALCULATED PROPERTIES

• Acid pKa: 15.569756
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.733352
• LogD (pH = 7.4): 3.733378
• Log P: 3.7333784
• Molar Refractivity: 82.4889 cm^3
• Polarizability: 32.906624 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D296990

Desoxyquinocetone is a metabolite of the veterinay drug Quinocetone.

REFERENCES

• Li, Y. et al.: J. AOAC Int., 91, 1494 (2008)
• Liu, Z.-Y. et al.: Anal. Bioanal. Chem., 396, 1259 (2008)