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

• ChemBase ID: 54498
• Molecular Formular: C6H3BrIN3
• Molecular Mass: 323.91659
• Monoisotopic Mass: 322.85550711
• SMILES: c1(cnc2c(c1)c(n[nH]2)I)Br
• Canonical SMILES: Brc1cnc2c(c1)c(I)n[nH]2
• InChI: InChI=1S/C6H3BrIN3/c7-3-1-4-5(8)10-11-6(4)9-2-3/h1-2H,(H,9,10,11)
• InChIKey: ZBPXFBHBTCYAQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-iodo-1H-pyrazolo[3,4-b]pyridine
• IUPAC Traditional name: 5-bromo-3-iodo-1H-pyrazolo[3,4-b]pyridine
• Synonyms: 5-Bromo-3-iodo-1H-pyrazolo[3,4-b]pyridine; 5-Bromo-3-iodo-1H-pyrazolo[3,4-b]pyridine

Database IDs

• CAS Number: 875781-18-3
• MDL Number: MFCD09878697
• PubChem SID: 162059261
• PubChem CID: 44630709

CALCULATED PROPERTIES

• Acid pKa: 10.0505
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.176369
• LogD (pH = 7.4): 2.1754358
• Log P: 2.176382
• Molar Refractivity: 54.5622 cm^3
• Polarizability: 21.523188 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C6H3BrIN3

DETAILS

Sigma Aldrich - ADE000065

Other Notes
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