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

• ChemBase ID: 65546
• Molecular Formular: C6H3BrIN3
• Molecular Mass: 323.91659
• Monoisotopic Mass: 322.85550711
• SMILES: c1(cnc2c(c1)c(n[nH]2)Br)I
• Canonical SMILES: Ic1cnc2c(c1)c(Br)n[nH]2
• InChI: InChI=1S/C6H3BrIN3/c7-5-4-1-3(8)2-9-6(4)11-10-5/h1-2H,(H,9,10,11)
• InChIKey: OEANEIUBTNNXMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20487040
• PubChem SID: 162031285
• PubChem CID: 71299069

CALCULATED PROPERTIES

• Acid pKa: 10.026706
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.349303
• LogD (pH = 7.4): 2.348317
• Log P: 2.3493164
• Molar Refractivity: 55.6963 cm^3
• Polarizability: 21.493704 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

• Empirical Formula (Hill Notation): C6H3BrIN3

DETAILS

Sigma Aldrich - ADE000071

Other Notes
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