2-azido-3,8-dimethyl-3H-imidazo[4,5-f]quinoxaline

• ChemBase ID: 89239
• Molecular Formular: C11H9N7
• Molecular Mass: 239.23606
• Monoisotopic Mass: 239.09194332
• SMILES: Cn1c(N=[N+]=[N-])nc2c1ccc1ncc(C)nc21
• Canonical SMILES: [N-]=[N+]=Nc1nc2c(n1C)ccc1c2nc(C)cn1
• InChI: InChI=1S/C11H9N7/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(16-17-12)18(8)2/h3-5H,1-2H3
• InChIKey: BHRZXQKNDINQJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-azido-3,8-dimethyl-3H-imidazo[4,5-f]quinoxaline
• IUPAC Traditional name: 2-azido-3,8-dimethylimidazo[4,5-f]quinoxaline
• Synonyms: 2-Azido-3,8-dimethylimidazo[4,5-f]quinoxaline; AZIDO-MEIQX; 2-Azido-3,8-dimethylimidazo[4,5f]quinoxaline

Database IDs

• CAS Number: 120018-43-1
• MDL Number: MFCD00269914
• PubChem SID: 162076121
• PubChem CID: 147478

CALCULATED PROPERTIES

• Acid pKa: 4.1951694
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9309566
• LogD (pH = 7.4): 1.9309567
• Log P: 2.0450025
• Molar Refractivity: 65.61 cm^3
• Polarizability: 26.152336 Å^3
• Polar Surface Area: 73.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellow Solid
• Melting Point: 163-165°C

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer

DETAILS

Apollo Scientific Ltd - OR4750T

A novel analogue of the food mutagen & carcinogen MeIQx.

Toronto Research Chemicals - A847500

A novel analogue of the food mutagen and carcinogen MeIQx.

REFERENCES

• Wild, D, et al.: Carcinogenesis, 10, 335 (1989)