3,4,7,8-tetramethyl(2-14C)-3H-imidazo[4,5-f]quinoxalin-2-amine

• ChemBase ID: 160492
• Molecular Formular: C13H15N5
• Molecular Mass: 243.28424199
• Monoisotopic Mass: 243.13598749
• SMILES: c1(c(nc2c(n1)c1c(c(c2)C)n([14c](n1)N)C)C)C
• Canonical SMILES: Cc1nc2c(nc1C)cc(c1c2n[14c](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)/i13+2
• InChIKey: MCFPPHKNJUOYBX-ALWQSETLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,7,8-tetramethyl(2-^1^4C)-3H-imidazo[4,5-f]quinoxalin-2-amine
• IUPAC Traditional name: 3,4,7,8-tetramethyl(2-^1^4C)imidazo[4,5-f]quinoxalin-2-amine
• Synonyms: 3,4,7,8-tetramethyl-3H-imidazo[4,5-f]quinoxalin-2-amine 2-14C; 4,7,8-TriMeIQx-2-14C; 2-Amino-3,4,7,8-tetramethyl-3H-imidazo[4,5-f]quinoxaline 2-14C

Database IDs

• CAS Number: 210049-21-1
• PubChem SID: 162254627
• PubChem CID: 45038154

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2768565
• LogD (pH = 7.4): 1.4379596
• Log P: 1.4404984
• Molar Refractivity: 69.6555 cm^3
• Polarizability: 28.603605 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Yellow Solid
• Melting Point: >250°C

DETAILS

Toronto Research Chemicals - A630200

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

REFERENCES

• Sugimura, T., et al.: Mutation Research, 290, 43 (1993)
• Eisenbrand & Tang: Toxicology, 84, 1 (1993)
• Vikse, R., et al.: Mutation Research, 298, 207 (1993)