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

• ChemBase ID: 160299
• Molecular Formular: C10H9N5
• Molecular Mass: 199.21196
• Monoisotopic Mass: 199.08579531
• SMILES: c1cnc2c(n1)c1c(cc2)n(c(n1)N)C
• Canonical SMILES: Nc1nc2c(n1C)ccc1c2nccn1
• InChI: InChI=1S/C10H9N5/c1-15-7-3-2-6-8(13-5-4-12-6)9(7)14-10(15)11/h2-5H,1H3,(H2,11,14)
• InChIKey: HKZZYGFWIFKKIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3H-imidazo[4,5-f]quinoxalin-2-amine
• IUPAC Traditional name: 3-methylimidazo[4,5-f]quinoxalin-2-amine
• Synonyms: IQx; 3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine; 2-Amino-3-Methylimidazo[4,5-f]quinoxaline; 2-Amino-3-methyl-3H-imidazo[4,5-f]quinoxaline

Database IDs

• CAS Number: 108354-47-8
• PubChem SID: 162254434
• PubChem CID: 105041

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.595302
• LogD (pH = 7.4): 0.6633895
• Log P: 0.6643367
• Molar Refractivity: 55.4313 cm^3
• Polarizability: 23.309597 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Brown Solid
• Melting Point: >280°C (dec.)

DETAILS

Toronto Research Chemicals - A616900

Exhibits an extraordinarily high mutagenic potency in the Ames test.

REFERENCES

• Becher, et al.: Carcinogenesis, 9, 247 (1988)
• Sugimura, T., et al.: Mutation Research, 290, 43 (1988)
• Eisenbrand & Tang: Toxicology, 84, 1 (1988)
• Vikse, R., et al.: Mutation Research, 298, 207 (1993)