2-chloro-1,5,6-trimethyl-1H-imidazo[4,5-b]pyridine

• ChemBase ID: 164686
• Molecular Formular: C9H10ClN3
• Molecular Mass: 195.6488
• Monoisotopic Mass: 195.05632502
• SMILES: c1(c(nc2c(c1)n(c(n2)Cl)C)C)C
• Canonical SMILES: Cc1nc2nc(n(c2cc1C)C)Cl
• InChI: InChI=1S/C9H10ClN3/c1-5-4-7-8(11-6(5)2)12-9(10)13(7)3/h4H,1-3H3
• InChIKey: IRAHVDKVSPHQQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,5,6-trimethyl-1H-imidazo[4,5-b]pyridine
• IUPAC Traditional name: 2-chloro-1,5,6-trimethylimidazo[4,5-b]pyridine
• Synonyms: 2-Chloro-1,5,6-trimethyl-1H-imidazo[4,5-b]pyridine; 2-Chloro-1,5,6-trimethylimidazo [4,5-b] Pyridine

Database IDs

• CAS Number: 887354-13-4
• PubChem SID: 162258821
• PubChem CID: 4207233

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1492934
• LogD (pH = 7.4): 2.1493177
• Log P: 2.149318
• Molar Refractivity: 53.9397 cm^3
• Polarizability: 20.335688 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Light Yellow Solid
• Melting Point: 199-202°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - C422210

A potential food mutagen.

REFERENCES

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