2-azido-3-(2H3)methyl-4-methyl-3H-imidazo[4,5-f]quinoline

• ChemBase ID: 161017
• Molecular Formular: C12H10N6
• Molecular Mass: 238.248
• Monoisotopic Mass: 238.09669435
• SMILES: c1cnc2c(c1)c1c(c(c2)C)n(c(n1)N=[N+]=[N-])C
• Canonical SMILES: [N-]=[N+]=Nc1nc2c(n1C)c(C)cc1c2cccn1
• InChI: InChI=1S/C12H10N6/c1-7-6-9-8(4-3-5-14-9)10-11(7)18(2)12(15-10)16-17-13/h3-6H,1-2H3
• InChIKey: GUYGDZSFLARRCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-azido-3-(^2H₃)methyl-4-methyl-3H-imidazo[4,5-f]quinoline
• IUPAC Traditional name: 2-azido-3-(^2H₃)methyl-4-methylimidazo[4,5-f]quinoline
• Synonyms: Azido-MeIQ-d3; 2-Azido-3,4-dimethylimidazo[4,5-f]quinoline-d3

Database IDs

• PubChem SID: 162255152
• PubChem CID: 46780531

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.143012
• LogD (pH = 7.4): 3.144807
• Log P: 3.2588756
• Molar Refractivity: 68.5886 cm^3
• Polarizability: 27.13191 Å^3
• Polar Surface Area: 60.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A845002

A labelled analogue of the food mutagen and carcinogen MeIQ.

REFERENCES

• Kerdar, R., et al.: Toxicol. Lett., 67, 73 (1993)