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

• ChemBase ID: 54497
• Molecular Formular: C6H4BrN3
• Molecular Mass: 198.02006
• Monoisotopic Mass: 196.95885914
• SMILES: c1(cnc2c(c1)cn[nH]2)Br
• Canonical SMILES: Brc1cnc2c(c1)cn[nH]2
• InChI: InChI=1S/C6H4BrN3/c7-5-1-4-2-9-10-6(4)8-3-5/h1-3H,(H,8,9,10)
• InChIKey: BASYLPMLKGQZOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1H-pyrazolo[3,4-b]pyridine
• IUPAC Traditional name: 5-bromo-1H-pyrazolo[3,4-b]pyridine
• Synonyms: 5-Bromo-1H-pyrazolo[3,4-b]pyridine; 5-Bromo-1H-pyrazolo3,4-bpyridine; 7-Aza-5-bromo-1H-indole; 5-Bromo-1H-pyrazolo[3,4-b]pyridine

Database IDs

• CAS Number: 875781-17-2
• MDL Number: MFCD05663982
• PubChem SID: 162059260
• PubChem CID: 40427454

CALCULATED PROPERTIES

• Acid pKa: 10.679737
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2148241
• LogD (pH = 7.4): 1.2146271
• Log P: 1.21485
• Molar Refractivity: 41.4916 cm^3
• Polarizability: 15.943963 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; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C6H4BrN3

DETAILS

Sigma Aldrich - ADE000064

Other Notes
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