1,6,7-trimethyl-1H-imidazo[4,5-g]quinoxalin-2-amine

• ChemBase ID: 179232
• Molecular Formular: C12H13N5
• Molecular Mass: 227.26512
• Monoisotopic Mass: 227.11709544
• SMILES: c12c(cc3c(c1)nc(c(n3)C)C)nc(n2C)N
• Canonical SMILES: Cc1nc2cc3c(cc2nc1C)nc(n3C)N
• InChI: InChI=1S/C12H13N5/c1-6-7(2)15-9-5-11-10(4-8(9)14-6)16-12(13)17(11)3/h4-5H,1-3H3,(H2,13,16)
• InChIKey: GLLXPOZOEKDRLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6,7-trimethyl-1H-imidazo[4,5-g]quinoxalin-2-amine
• IUPAC Traditional name: 1,6,7-trimethylimidazo[4,5-g]quinoxalin-2-amine
• Synonyms: 1,6,7-Trimethyl-1H-imidazo[4,5-g]quinoxalin-2-amine

Database IDs

• CAS Number: 1004510-31-9
• PubChem SID: 164235142
• PubChem CID: 71752828

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.44216874
• LogD (pH = 7.4): 0.4633242
• Log P: 0.927077
• Molar Refractivity: 64.6143 cm^3
• Polarizability: 26.830503 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T796060

1,6,7-Trimethyl-1H-imidazo[4,5-g]quinoxalin-2-amine is a heterocyclic aromatic amine found in cooked meat.

REFERENCES

• Ni, W. et al.: J. Agric. Food Chem., 56, 68 (2008)