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

• ChemBase ID: 63097
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: c1(C(=O)O)cc2c([nH]nc2)nc1
• Canonical SMILES: OC(=O)c1cc2cn[nH]c2nc1
• InChI: InChI=1S/C7H5N3O2/c11-7(12)5-1-4-3-9-10-6(4)8-2-5/h1-3H,(H,11,12)(H,8,9,10)
• InChIKey: DRCBQOFOFJGWGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 952182-02-4
• MDL Number: MFCD09832891
• PubChem SID: 162028836
• PubChem CID: 21408148

CALCULATED PROPERTIES

• Acid pKa: 3.795403
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6042988
• LogD (pH = 7.4): -3.1614664
• Log P: 0.10368022
• Molar Refractivity: 41.125 cm^3
• Polarizability: 15.464745 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%