5-bromo-2-iodopyridin-3-ol

• ChemBase ID: 23790
• Molecular Formular: C5H3BrINO
• Molecular Mass: 299.89189
• Monoisotopic Mass: 298.84427372
• SMILES: c1(cnc(c(c1)O)I)Br
• Canonical SMILES: Brc1cnc(c(c1)O)I
• InChI: InChI=1S/C5H3BrINO/c6-3-1-4(9)5(7)8-2-3/h1-2,9H
• InChIKey: TYKCQFLONIEXBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-iodopyridin-3-ol
• IUPAC Traditional name: 5-bromo-2-iodopyridin-3-ol
• Synonyms: 5-Bromo-2-iodopyridin-3-ol; 5-Bromo-2-iodopyridin-3-ol

Database IDs

• CAS Number: 188057-49-0
• MDL Number: MFCD09859112
• PubChem SID: 160987097
• PubChem CID: 22602985

CALCULATED PROPERTIES

• Acid pKa: 6.8872657
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1652398
• LogD (pH = 7.4): 1.5837469
• Log P: 2.1822927
• Molar Refractivity: 46.5754 cm^3
• Polarizability: 18.645939 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): C5H3BrINO

DETAILS

Sigma Aldrich - ADE000419

Other Notes
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