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

• ChemBase ID: 171410
• Molecular Formular: C9H11N3O
• Molecular Mass: 177.20314
• Monoisotopic Mass: 177.09021199
• SMILES: c1(c(nc2c(c1)n(c(n2)O)C)C)C
• Canonical SMILES: Cc1nc2nc(n(c2cc1C)C)O
• InChI: InChI=1S/C9H11N3O/c1-5-4-7-8(10-6(5)2)11-9(13)12(7)3/h4H,1-3H3,(H,10,11,13)
• InChIKey: RNIWKAXDCMVXKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5,6-trimethyl-1H-imidazo[4,5-b]pyridin-2-ol
• IUPAC Traditional name: 1,5,6-trimethylimidazo[4,5-b]pyridin-2-ol
• Synonyms: 1,3-Dihydro-1,5,6-trimethyl-2H-imidazo[4,5-b]pyridin-2-one; 2-Hydroxy-1,5,6-trimethylimidazo [4,5-B] Pyridine

Database IDs

• CAS Number: 887406-59-9
• PubChem SID: 164227320
• PubChem CID: 5812358

CALCULATED PROPERTIES

• Acid pKa: 11.890005
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6159664
• LogD (pH = 7.4): 1.6159743
• Log P: 1.6159885
• Molar Refractivity: 50.368 cm^3
• Polarizability: 18.98993 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Hot Methanol
• Apperance: Off-White to Brown Solid
• Melting Point: >270°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - H972350

A potential food mutagen.

REFERENCES

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