2-azido-3,7,8-trimethyl-3H-imidazo[4,5-f]quinoxaline

• ChemBase ID: 161062
• Molecular Formular: C12H11N7
• Molecular Mass: 253.26264
• Monoisotopic Mass: 253.10759339
• SMILES: c1(c(nc2c(n1)c1c(cc2)n(c(n1)N=[N+]=[N-])C)C)C
• Canonical SMILES: [N-]=[N+]=Nc1nc2c(n1C)ccc1c2nc(C)c(n1)C
• InChI: InChI=1S/C12H11N7/c1-6-7(2)15-10-8(14-6)4-5-9-11(10)16-12(17-18-13)19(9)3/h4-5H,1-3H3
• InChIKey: IJDGZXLRDRKKGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-azido-3,7,8-trimethyl-3H-imidazo[4,5-f]quinoxaline
• IUPAC Traditional name: 2-azido-3,7,8-trimethylimidazo[4,5-f]quinoxaline
• Synonyms: 2-Azido-7,8-DiMeIQx; 2-Azido-3,7,8-trimethyl-3H-imidazo[4,5-f]quinoxaline

Database IDs

• CAS Number: 210100-59-7
• PubChem SID: 162255197
• PubChem CID: 4361603

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.062324
• LogD (pH = 7.4): 2.062327
• Log P: 2.1763725
• Molar Refractivity: 70.2015 cm^3
• Polarizability: 27.916162 Å^3
• Polar Surface Area: 73.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A869500

A novel analog of the food mutagen and carcinogen 7,8-DiMeIQx.