1-(2H3)methyl-2-nitro-6-phenyl-1H-imidazo[4,5-b]pyridine

• ChemBase ID: 174086
• Molecular Formular: C13H10N4O2
• Molecular Mass: 254.2441
• Monoisotopic Mass: 254.08037558
• SMILES: c1(cnc2c(c1)n(c(n2)[N+](=O)[O-])C)c1ccccc1
• Canonical SMILES: Cn1c2cc(cnc2nc1[N+](=O)[O-])c1ccccc1
• InChI: InChI=1S/C13H10N4O2/c1-16-11-7-10(9-5-3-2-4-6-9)8-14-12(11)15-13(16)17(18)19/h2-8H,1H3
• InChIKey: YOWIYVXZLOSSJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(^2H₃)methyl-2-nitro-6-phenyl-1H-imidazo[4,5-b]pyridine
• IUPAC Traditional name: 1-(^2H₃)methyl-2-nitro-6-phenylimidazo[4,5-b]pyridine
• Synonyms: 1-Methyl-2-nitro-6-phenylimidazo[4,5-B]pyridine-d3; Nitro-PhIP-d3; 1-(Methyl-d3)-2-nitro-6-phenyl-1H-imidazo[4,5-b]pyridine

Database IDs

• CAS Number: 303173-40-2
• PubChem SID: 164229996
• PubChem CID: 45039857

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8619711
• LogD (pH = 7.4): 2.8619719
• Log P: 2.8619719
• Molar Refractivity: 71.2153 cm^3
• Polarizability: 27.766617 Å^3
• Polar Surface Area: 76.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; DMF; DMSO
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - M325460

Labelled Nitro-PHIP. Shows potent mutagenic activity in the reversion assay of Salmonella typhimurium.

REFERENCES

• Wild, D., et al.: Carcinogenesis, 12, 1091 (1991)