1H,2H,3H-imidazo[4,5-b]pyridin-2-one

• ChemBase ID: 67117
• Molecular Formular: C6H5N3O
• Molecular Mass: 135.1234
• Monoisotopic Mass: 135.0432618
• SMILES: c12c(cccn1)[nH]c(=O)[nH]2
• Canonical SMILES: O=c1[nH]c2c([nH]1)cccn2
• InChI: InChI=1S/C6H5N3O/c10-6-8-4-2-1-3-7-5(4)9-6/h1-3H,(H2,7,8,9,10)
• InChIKey: PGDIPOWQYRAOSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H-imidazo[4,5-b]pyridin-2-one
• IUPAC Traditional name: 1H,3H-imidazo[4,5-b]pyridin-2-one
• Synonyms: 1H-Imidazo[4,5-b]pyridin-2(3H)-one

Database IDs

• CAS Number: 16328-62-4
• MDL Number: MFCD00464845
• PubChem SID: 162032853
• PubChem CID: 519250

CALCULATED PROPERTIES

• Acid pKa: 10.743263
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.519985
• LogD (pH = 7.4): 0.5219791
• Log P: 0.52219445
• Molar Refractivity: 38.1514 cm^3
• Polarizability: 12.907363 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%