3-(2H3)methyl-8-methyl-3H-imidazo[4,5-f]quinoxalin-2-amine

• ChemBase ID: 160045
• Molecular Formular: C11H11N5
• Molecular Mass: 213.23854
• Monoisotopic Mass: 213.10144538
• SMILES: c1(cnc2c(n1)c1c(cc2)n(c(n1)N)C)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-(^2H₃)methyl-8-methyl-3H-imidazo[4,5-f]quinoxalin-2-amine
• IUPAC Traditional name: 3-(^2H₃)methyl-8-methylimidazo[4,5-f]quinoxalin-2-amine
• Synonyms: MeIQx-d3; 8-Methyl-3-(methyl-d3)-3H-Imidazo[4,5-f]quinoxalin-2-amine; 2-Amino-3,8-dimethylimidazo[4,5-f]quinoxaline-d3

Database IDs

• CAS Number: 122457-31-2
• PubChem SID: 162254180
• PubChem CID: 6914087

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: 25.158657 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol (Sparingly)
• Apperance: Greenish Yellow Solid
• Melting Point: >264°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A606850

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

REFERENCES

• Knapp, S., et al.: Tetrahedron, 45, 1293 (1989)
• Skog, K., et al.: Food Chem. Toxicol., 31, 655 (1989)