3-(2H3)methyl-4,7,8-trimethyl-3H-imidazo[4,5-f]quinoxalin-2-amine

• ChemBase ID: 160490
• Molecular Formular: C13H15N5
• Molecular Mass: 241.2917
• Monoisotopic Mass: 241.13274551
• SMILES: c1(c(nc2c(n1)c1c(c(c2)C)n(c(n1)N)C)C)C
• Canonical SMILES: Cc1nc2c(nc1C)cc(c1c2nc(n1C)N)C
• InChI: InChI=1S/C13H15N5/c1-6-5-9-10(16-8(3)7(2)15-9)11-12(6)18(4)13(14)17-11/h5H,1-4H3,(H2,14,17)
• InChIKey: MCFPPHKNJUOYBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(^2H₃)methyl-4,7,8-trimethyl-3H-imidazo[4,5-f]quinoxalin-2-amine
• IUPAC Traditional name: 3-(^2H₃)methyl-4,7,8-trimethylimidazo[4,5-f]quinoxalin-2-amine
• Synonyms: 3,4,7,8-tetramethyl-3H-imidazo[4,5-f]quinoxalin-2-amine-d3; 4,7,8-TriMeIQx-d3; 2-Amino-3,4,7,8-tetramethyl-3H-imidazo[4,5-F]quinoxaline-d3

Database IDs

• PubChem SID: 162254625
• PubChem CID: 46780358

CALCULATED PROPERTIES

• Molar Refractivity: 69.6555 cm^3
• Polarizability: 28.68764 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2768565
• LogD (pH = 7.4): 1.4379596
• Log P: 1.4404984

DETAILS

Toronto Research Chemicals - A630002

Mutagenic imidazoquinoxaline. Mutagenic chemical in bacterial systems (Ames test) as well as being active in the DNA repair test in liver cells.

REFERENCES

• Stavric, B.: Food Chem. Toxicol., 34, 515 (1996)
• Dashwood, R., et al.: Env. Mol. Mutagen., 27, 211 (1996)
• Melo, A., et al.: J. Agric. Food Chem., 56, 10625 (1996)