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

• ChemBase ID: 38048
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: c1(n[nH]c2c1cccn2)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]c2c1cccn2
• InChI: InChI=1S/C7H5N3O2/c11-7(12)5-4-2-1-3-8-6(4)10-9-5/h1-3H,(H,11,12)(H,8,9,10)
• InChIKey: UFKAACYLUOQSFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 116855-08-4
• MDL Number: MFCD11040725
• PubChem SID: 161001355
• PubChem CID: 14140174

CALCULATED PROPERTIES

• Acid pKa: 3.1152065
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8716458
• LogD (pH = 7.4): -2.9703941
• Log P: 0.48953056
• Molar Refractivity: 40.753 cm^3
• Polarizability: 15.475625 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+%