2-azido-1-methyl-6-phenyl-1H-imidazo[4,5-b]pyridine

• ChemBase ID: 161033
• Molecular Formular: C13H10N6
• Molecular Mass: 250.2587
• Monoisotopic Mass: 250.09669435
• SMILES: c1ccc(cc1)c1cnc2c(c1)n(c(n2)N=[N+]=[N-])C
• Canonical SMILES: [N-]=[N+]=Nc1nc2c(n1C)cc(cn2)c1ccccc1
• InChI: InChI=1S/C13H10N6/c1-19-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(19)17-18-14/h2-8H,1H3
• InChIKey: FKTHQEHUMZTLTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-azido-1-methyl-6-phenyl-1H-imidazo[4,5-b]pyridine
• IUPAC Traditional name: 2-azido-1-methyl-6-phenylimidazo[4,5-b]pyridine
• Synonyms: Azido-PhIP; 2-Azido-1-methyl-6-phenylimidazo[4,5-b]pyridine

Database IDs

• CAS Number: 135577-57-0
• PubChem SID: 162255168
• PubChem CID: 154466

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.228309
• LogD (pH = 7.4): 3.2283115
• Log P: 3.3423572
• Molar Refractivity: 74.1782 cm^3
• Polarizability: 28.056026 Å^3
• Polar Surface Area: 60.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Light Red Powder

DETAILS

Toronto Research Chemicals - A854500

A novel analog of the food mutagen and carcinogen PHIP.

REFERENCES

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