2-bromo-6-(hydroxymethyl)-4-iodopyridin-3-ol

• ChemBase ID: 54439
• Molecular Formular: C6H5BrINO2
• Molecular Mass: 329.91787
• Monoisotopic Mass: 328.85483841
• SMILES: c1c(nc(c(c1I)O)Br)CO
• Canonical SMILES: OCc1cc(I)c(c(n1)Br)O
• InChI: InChI=1S/C6H5BrINO2/c7-6-5(11)4(8)1-3(2-10)9-6/h1,10-11H,2H2
• InChIKey: IMXKWIJLBNXVQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-(hydroxymethyl)-4-iodopyridin-3-ol
• IUPAC Traditional name: 2-bromo-6-(hydroxymethyl)-4-iodopyridin-3-ol
• Synonyms: 2-Bromo-6-(hydroxymethyl)-4-iodopyridin-3-ol; 2-Bromo-6-(hydroxymethyl)-4-iodopyridin-3-ol

Database IDs

• MDL Number: MFCD18374113
• PubChem SID: 162059202
• PubChem CID: 50990665

CALCULATED PROPERTIES

• Acid pKa: 6.1503615
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5840373
• LogD (pH = 7.4): 0.5521066
• Log P: 1.6693493
• Molar Refractivity: 54.0032 cm^3
• Polarizability: 21.122097 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H5BrINO2

DETAILS

Sigma Aldrich - ADE000195

Other Notes
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