5-bromo-1H-pyrazolo[3,4-b]pyridine-3-carboxylic acid

• ChemBase ID: 63206
• Molecular Formular: C7H4BrN3O2
• Molecular Mass: 242.02956
• Monoisotopic Mass: 240.94868838
• SMILES: c1(cnc2c(c1)c(n[nH]2)C(=O)O)Br
• Canonical SMILES: Brc1cnc2c(c1)c(n[nH]2)C(=O)O
• InChI: InChI=1S/C7H4BrN3O2/c8-3-1-4-5(7(12)13)10-11-6(4)9-2-3/h1-2H,(H,12,13)(H,9,10,11)
• InChIKey: JSXAWNXOASHZLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1H-pyrazolo[3,4-b]pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-bromo-1H-pyrazolo[3,4-b]pyridine-3-carboxylic acid
• Synonyms: 5-Bromo-1H-pyrazolo[3,4-b]pyridine-3-carboxylic acid

Database IDs

• CAS Number: 916325-85-4
• MDL Number: MFCD11040726
• PubChem SID: 162028945
• PubChem CID: 45480265

CALCULATED PROPERTIES

• Acid pKa: 3.1132913
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1042411
• LogD (pH = 7.4): -2.2018316
• Log P: 1.2582831
• Molar Refractivity: 48.3758 cm^3
• Polarizability: 18.482355 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%