2-bromo-4,6-diiodopyridin-3-ol

• ChemBase ID: 50949
• Molecular Formular: C5H2BrI2NO
• Molecular Mass: 425.78842
• Monoisotopic Mass: 424.74092169
• SMILES: n1c(c(c(cc1I)I)O)Br
• Canonical SMILES: Ic1cc(I)c(c(n1)Br)O
• InChI: InChI=1S/C5H2BrI2NO/c6-5-4(10)2(7)1-3(8)9-5/h1,10H
• InChIKey: NMUVKBWSRKKBFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4,6-diiodopyridin-3-ol
• IUPAC Traditional name: 2-bromo-4,6-diiodopyridin-3-ol
• Synonyms: 2-Bromo-4,6-diiodo-3-pyridinol

Database IDs

• CAS Number: 129611-33-2
• MDL Number: MFCD11044275
• PubChem SID: 162055712
• PubChem CID: 14595216

CALCULATED PROPERTIES

• Acid pKa: 5.7714868
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1362915
• LogD (pH = 7.4): 1.9896264
• Log P: 3.3167593
• Molar Refractivity: 60.7801 cm^3
• Polarizability: 24.325119 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144 °C; 142-144°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%