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

• ChemBase ID: 63207
• Molecular Formular: C6H4BrN3
• Molecular Mass: 198.02006
• Monoisotopic Mass: 196.95885914
• SMILES: c1(n[nH]c2ncccc12)Br
• Canonical SMILES: Brc1n[nH]c2c1cccn2
• InChI: InChI=1S/C6H4BrN3/c7-5-4-2-1-3-8-6(4)10-9-5/h1-3H,(H,8,9,10)
• InChIKey: ZGHQNXGPKYUHJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1H-pyrazolo[3,4-b]pyridine
• IUPAC Traditional name: 3-bromo-1H-pyrazolo[3,4-b]pyridine
• Synonyms: 3-Bromo-1H-pyrazolo[3,4-b]pyridine; 3-Bromo-7-azaindazole

Database IDs

• CAS Number: 68618-36-0
• MDL Number: MFCD08669476
• PubChem SID: 162028946
• PubChem CID: 12459810

CALCULATED PROPERTIES

• Acid pKa: 10.3096695
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4203587
• LogD (pH = 7.4): 1.4198506
• Log P: 1.420372
• Molar Refractivity: 42.3338 cm^3
• Polarizability: 15.999754 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%