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

• ChemBase ID: 164676
• Molecular Formular: C13H10ClN3
• Molecular Mass: 243.6916
• Monoisotopic Mass: 243.05632502
• SMILES: c1ccc(cc1)c1cnc2c(c1)n(c(n2)Cl)C
• Canonical SMILES: Cn1c(Cl)nc2c1cc(cn2)c1ccccc1
• InChI: InChI=1S/C13H10ClN3/c1-17-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(17)14/h2-8H,1H3
• InChIKey: FBFVKWMIRFROSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1020719-30-5
• PubChem SID: 162258811
• PubChem CID: 45038667

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1517398
• LogD (pH = 7.4): 3.1517518
• Log P: 3.151752
• Molar Refractivity: 69.4432 cm^3
• Polarizability: 27.858704 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethanol; Methanol
• Apperance: Light Yellow Solid

DETAILS

Toronto Research Chemicals - C421835

A potential food mutagen.

REFERENCES

• Tanga, M.J., et al.: J. Heterocyclic Chem., 31, 1641 (1994)