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

• ChemBase ID: 61920
• Molecular Formular: C6H5N3
• Molecular Mass: 119.124
• Monoisotopic Mass: 119.04834718
• SMILES: n1[nH]c2c(c1)cccn2
• Canonical SMILES: c1cnc2c(c1)cn[nH]2
• InChI: InChI=1S/C6H5N3/c1-2-5-4-8-9-6(5)7-3-1/h1-4H,(H,7,8,9)
• InChIKey: GVLRTOYGRNLSDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrazolo[3,4-b]pyridine
• IUPAC Traditional name: 1H-pyrazolo[3,4-b]pyridine
• Synonyms: 7-Aza-1H-indazole; 1H-Pyrazolo[3,4-b]pyridine

Database IDs

• CAS Number: 271-73-8
• MDL Number: MFCD05663981; MFCD13175195
• PubChem SID: 162027659
• PubChem CID: 2755850

CALCULATED PROPERTIES

• Acid pKa: 10.975999
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.44607082
• LogD (pH = 7.4): 0.4459845
• Log P: 0.4460973
• Molar Refractivity: 33.8688 cm^3
• Polarizability: 13.080313 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95 °C; 93-95°C
• Hydrophobicity(logP): 0.859

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%