5-bromo-2,6-diiodopyridin-3-ol

• ChemBase ID: 29723
• Molecular Formular: C5H2BrI2NO
• Molecular Mass: 425.78842
• Monoisotopic Mass: 424.74092169
• SMILES: c1(c(nc(c(c1)O)I)I)Br
• Canonical SMILES: Oc1cc(Br)c(nc1I)I
• InChI: InChI=1S/C5H2BrI2NO/c6-2-1-3(10)5(8)9-4(2)7/h1,10H
• InChIKey: JNSGLKJVZRCEHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,6-diiodopyridin-3-ol
• IUPAC Traditional name: 5-bromo-2,6-diiodopyridin-3-ol
• Synonyms: 5-Bromo-2,6-diiodopyridin-3-ol; 5-Bromo-2,6-diiodopyridin-3-ol

Database IDs

• CAS Number: 1040682-54-9
• MDL Number: MFCD10574978
• PubChem SID: 160993030
• PubChem CID: 26076347

CALCULATED PROPERTIES

• Acid pKa: 6.446007
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.098359
• LogD (pH = 7.4): 2.2252338
• Log P: 3.1438248
• Molar Refractivity: 59.646 cm^3
• Polarizability: 24.355898 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H2BrI2NO

DETAILS

Sigma Aldrich - ADE000430

Other Notes
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