2-azido-3-(2H3)methyl-4,7,8-trimethyl-3H-imidazo[4,5-f]quinoxaline

• ChemBase ID: 161058
• Molecular Formular: C13H13N7
• Molecular Mass: 267.28922
• Monoisotopic Mass: 267.12324345
• SMILES: c1(c(nc2c(n1)c1c(c(c2)C)n(c(n1)N=[N+]=[N-])C)C)C
• Canonical SMILES: [N-]=[N+]=Nc1nc2c(n1C)c(C)cc1c2nc(C)c(n1)C
• InChI: InChI=1S/C13H13N7/c1-6-5-9-10(16-8(3)7(2)15-9)11-12(6)20(4)13(17-11)18-19-14/h5H,1-4H3
• InChIKey: BCJPOFMRCSNCPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-azido-3-(^2H₃)methyl-4,7,8-trimethyl-3H-imidazo[4,5-f]quinoxaline
• IUPAC Traditional name: 2-azido-3-(^2H₃)methyl-4,7,8-trimethylimidazo[4,5-f]quinoxaline
• Synonyms: 2-Azido-4,7,8-TriMeIQx-d3; 2-Azido-3,4,7,8-tetramethyl-3H-imidazo[4,5-f]quinoxaline-d3

Database IDs

• PubChem SID: 162255193
• PubChem CID: 46780537

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5757432
• LogD (pH = 7.4): 2.5757482
• Log P: 2.6897938
• Molar Refractivity: 75.2427 cm^3
• Polarizability: 29.761917 Å^3
• Polar Surface Area: 73.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A862502

A novel labelled analog of the food mutagen and carcinogen 4,7,8-TriMeIQx.