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

• ChemBase ID: 160530
• Molecular Formular: C12H13N5
• Molecular Mass: 229.25766199
• Monoisotopic Mass: 229.12033743
• SMILES: c1(c(nc2c(n1)c1c(cc2)n([14c](n1)N)C)C)C
• Canonical SMILES: Cc1nc2c(nc1C)ccc1c2n[14c](n1C)N
• InChI: InChI=1S/C12H13N5/c1-6-7(2)15-10-8(14-6)4-5-9-11(10)16-12(13)17(9)3/h4-5H,1-3H3,(H2,13,16)/i12+2
• InChIKey: JFQHIQJNQCWLNR-HVRMQOCCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 210100-53-1
• PubChem SID: 162254665
• PubChem CID: 45038156

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8504464
• LogD (pH = 7.4): 0.92601544
• Log P: 0.927077
• Molar Refractivity: 64.6143 cm^3
• Polarizability: 26.83908 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A631800

A mutagenic/carcinogenic heterocyclic amine under moderate conditions such as 37°C and 50°C.

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)