3,8-dimethyl-3H-imidazo[4,5-f]quinoxalin-2-amine

• ChemBase ID: 74204
• Molecular Formular: C11H11N5
• Molecular Mass: 213.23854
• Monoisotopic Mass: 213.10144538
• SMILES: n1(c2c(c3nc(cnc3cc2)C)nc1N)C
• Canonical SMILES: Cc1cnc2c(n1)c1nc(n(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)
• InChIKey: DVCCCQNKIYNAKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,8-dimethyl-3H-imidazo[4,5-f]quinoxalin-2-amine
• IUPAC Traditional name: 3,8-dimethylimidazo[4,5-f]quinoxalin-2-amine
• Synonyms: 3,8-Dimethyl-3H-Imidazo[4,5-f]quinoxalin-2-amine; MEIQX; 2-Amino-3,8-dimethylimidazo[4,5-f]quinoxaline

Database IDs

• CAS Number: 77500-04-0
• MDL Number: MFCD00210329
• PubChem SID: 162039123
• PubChem CID: 62275

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

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Methanol
• Apperance: Yellow Solid
• Melting Point: > 280°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Toxic

DETAILS

Toronto Research Chemicals - A606600

Mutagen found in white meat, increasing the rate of colorectal adenomas.

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