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

• ChemBase ID: 164432
• Molecular Formular: C13H10ClN3
• Molecular Mass: 243.6916
• Monoisotopic Mass: 243.05632502
• SMILES: c1c(cnc2c1n(c(n2)Cl)C)c1ccccc1
• 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-methyl-6-phenyl-1H-imidazo[4,5-b]pyridine
• IUPAC Traditional name: 2-chloro-1-methyl-6-phenylimidazo[4,5-b]pyridine
• Synonyms: 2-Chloro-1-methyl-6-phenylimidazo[4,5-b]pyridine

Database IDs

• CAS Number: 120889-05-6
• PubChem SID: 162258567
• PubChem CID: 4525303

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: 27.776854 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Boiling Chloroform; Boiling Methanol; DMF; DMSO
• Apperance: White to Pale Brown Solid
• Melting Point: >167°C (dec.)

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere