3,8-dimethyl(2-13C,1,3-15N2)-3H-imidazo[4,5-f]quinoxalin-2-amine

• ChemBase ID: 160042
• Molecular Formular: C11H11N5
• Molecular Mass: 216.21801263
• Monoisotopic Mass: 216.09887
• SMILES: c1(cnc2c(n1)c1c(cc2)[15n]([13c]([15n]1)N)C)C
• Canonical SMILES: Cc1cnc2c(n1)c1[15n][13c]([15n](c1cc2)C)N
• InChI: InChI=1S/C11H11N5/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(12)16(8)2/h3-5H,1-2H3,(H2,12,15)/i11+1,15+1,16+1
• InChIKey: DVCCCQNKIYNAKB-LRPKJYPNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,8-dimethyl(2-^1^3C,1,3-^1^5N₂)-3H-imidazo[4,5-f]quinoxalin-2-amine
• IUPAC Traditional name: 3,8-dimethyl(2-^1^3C,1,3-^1^5N₂)imidazo[4,5-f]quinoxalin-2-amine
• Synonyms: 3,8-Dimethyl-3H-Imidazo[4,5-f]quinoxalin-2-amine-13C,15N2; MeIQx-13C,15N2; 2-Amino-3,8-dimethylimidazo[4,5-f]quinoxaline-13C,15N2

Database IDs

• PubChem SID: 162254177
• PubChem CID: 46780255

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7259158
• LogD (pH = 7.4): 0.79474837
• Log P: 0.79570687
• Molar Refractivity: 60.0228 cm^3
• Polarizability: 25.07453 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A606602

Labelled MeIQx (A606600). Diet meat mutagen heterocyclic amine colorectal adenoma recurrence.

REFERENCES

• Stavric, B., et al.: Fd. Chem. Toxic., 31, 12, 981 (1993)
• Sugimura, T., et al.: Mutation Research, 290, 43 (1993)
• Eisenbrand & Tang: Toxicology, 84, 1 (1993)
• Vikse, R., et al.: Mutation Research, 298, 207 (1993)
• Larsson, S., et al.: Int. J. Cancer, 11