10-methyl-4-nitro-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene

• ChemBase ID: 175257
• Molecular Formular: C11H8N4O2
• Molecular Mass: 228.20682
• Monoisotopic Mass: 228.06472552
• SMILES: c1cc(c2n(c1)c1c(ccc(n1)[N+](=O)[O-])n2)C
• Canonical SMILES: [O-][N+](=O)c1ccc2c(n1)n1cccc(c1n2)C
• InChI: InChI=1S/C11H8N4O2/c1-7-3-2-6-14-10(7)12-8-4-5-9(15(16)17)13-11(8)14/h2-6H,1H3
• InChIKey: MKGAVJXZBKHNNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methyl-4-nitro-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene
• IUPAC Traditional name: 10-methyl-4-nitro-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene
• Synonyms: 6-Methyl-2-nitrodipyrido[1,2-a:3',2'-d]imidazole; Nitro-Glu-P-1; 2-Nitro-6-methyldipyrido[1,2-a:3',2'-d]imidazole

Database IDs

• CAS Number: 83692-82-4
• PubChem SID: 164231167
• PubChem CID: 150060

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3618596
• LogD (pH = 7.4): 2.3619294
• Log P: 2.3619304
• Molar Refractivity: 62.3672 cm^3
• Polarizability: 22.891232 Å^3
• Polar Surface Area: 76.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - N496615

A highly mutagenic metabolite of 2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole (A616100).

REFERENCES

• Layton, D., et al.: Carcinogenesis, 16, 39 (1995)
• Arvidsson, P., et al.: J. Food Sci., 64, 216 (1995)
• Weisburger, J., et al.: Mutat. Res. 516, 19 (1995)