1-methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-ol

• ChemBase ID: 170896
• Molecular Formular: C13H11N3O
• Molecular Mass: 225.24594
• Monoisotopic Mass: 225.09021199
• SMILES: c1c(cnc2c1n(c(n2)O)C)c1ccccc1
• Canonical SMILES: Cn1c(O)nc2c1cc(cn2)c1ccccc1
• InChI: InChI=1S/C13H11N3O/c1-16-11-7-10(9-5-3-2-4-6-9)8-14-12(11)15-13(16)17/h2-8H,1H3,(H,14,15,17)
• InChIKey: PDYMCBRGMDRAPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-ol
• IUPAC Traditional name: 1-methyl-6-phenylimidazo[4,5-b]pyridin-2-ol
• Synonyms: 1,3-Dihydro-1-methyl-6-phenyl-2H-imidazo[4,5-b]pyridin-2-one; 2-Hydroxy-1-methyl-6-phenylimidazo[4,5-b]pyridine

Database IDs

• CAS Number: 120889-04-5
• PubChem SID: 164226806
• PubChem CID: 4153551

CALCULATED PROPERTIES

• Acid pKa: 11.846363
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6184108
• LogD (pH = 7.4): 2.6184068
• Log P: 2.6184223
• Molar Refractivity: 65.8715 cm^3
• Polarizability: 26.448935 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 260-263°C

Safety Information

• Storage Condition: Refrigerator