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

• ChemBase ID: 161031
• Molecular Formular: C11H8N6
• Molecular Mass: 224.22142
• Monoisotopic Mass: 224.08104429
• SMILES: c1cnc2c(c1)c1c(cc2)n(c(n1)N=[N+]=[N-])C
• Canonical SMILES: [N-]=[N+]=Nc1nc2c(n1C)ccc1c2cccn1
• InChI: InChI=1S/C11H8N6/c1-17-9-5-4-8-7(3-2-6-13-8)10(9)14-11(17)15-16-12/h2-6H,1H3
• InChIKey: DYMXFVKLXKRJTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-azido-3-methyl-3H-imidazo[4,5-f]quinoline
• IUPAC Traditional name: 2-azido-3-methylimidazo[4,5-f]quinoline
• Synonyms: Azido-IQ; 2-Azido-3-methylimidazo[4,5-f]quinoline

Database IDs

• CAS Number: 115397-29-0
• PubChem SID: 162255166
• PubChem CID: 115105

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6304026
• LogD (pH = 7.4): 2.631396
• Log P: 2.7454543
• Molar Refractivity: 63.5474 cm^3
• Polarizability: 25.284067 Å^3
• Polar Surface Area: 60.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellow Solid
• Melting Point: 143-146°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A852500

A novel analog of the food mutagen and carcinogen IQ.

REFERENCES

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