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

• ChemBase ID: 161061
• Molecular Formular: C12H11N7
• Molecular Mass: 253.26264
• Monoisotopic Mass: 253.10759339
• SMILES: N(=[N+]=[N-])c1n(c2c(c3nc(cnc3cc2C)C)n1)C
• Canonical SMILES: [N-]=[N+]=Nc1nc2c(n1C)c(C)cc1c2nc(C)cn1
• InChI: InChI=1S/C12H11N7/c1-6-4-8-9(15-7(2)5-14-8)10-11(6)19(3)12(16-10)17-18-13/h4-5H,1-3H3
• InChIKey: APCQHYAQHVJZMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 210100-58-6
• PubChem SID: 162255196
• PubChem CID: 4095812

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4443777
• LogD (pH = 7.4): 2.4443781
• Log P: 2.5584238
• Molar Refractivity: 70.6512 cm^3
• Polarizability: 27.916153 Å^3
• Polar Surface Area: 73.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A867500

A novel analog of the food mutagen and carcinogen 4,8-DiMeIQx.