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

• ChemBase ID: 272410
• Molecular Formular: C6H4BrN3O
• Molecular Mass: 214.01946
• Monoisotopic Mass: 212.95377376
• SMILES: c12c(=O)[nH][nH]c1ncc(c2)Br
• Canonical SMILES: Brc1cnc2c(c1)c(=O)[nH][nH]2
• InChI: InChI=1S/C6H4BrN3O/c7-3-1-4-5(8-2-3)9-10-6(4)11/h1-2H,(H2,8,9,10,11)
• InChIKey: QTBJQRPVGPXKJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one
• IUPAC Traditional name: 5-bromo-1H,2H-pyrazolo[3,4-b]pyridin-3-one
• Synonyms: 5-bromo-1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one

Database IDs

• MDL Number: MFCD16739512
• PubChem SID: 164328320
• PubChem CID: 54592660

CALCULATED PROPERTIES

• Acid pKa: 11.229387
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7482876
• LogD (pH = 7.4): 1.7483169
• Log P: 1.7483811
• Molar Refractivity: 44.5384 cm^3
• Polarizability: 15.76189 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 0.979

Product Information

• Purity: 95%