2,6-dibromo-5-iodopyridin-3-ol

• ChemBase ID: 32472
• Molecular Formular: C5H2Br2INO
• Molecular Mass: 378.78795
• Monoisotopic Mass: 376.75478569
• SMILES: c1(c(nc(c(c1)O)Br)Br)I
• Canonical SMILES: Oc1cc(I)c(nc1Br)Br
• InChI: InChI=1S/C5H2Br2INO/c6-4-2(8)1-3(10)5(7)9-4/h1,10H
• InChIKey: ROFLBQPJOBJFTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dibromo-5-iodopyridin-3-ol
• IUPAC Traditional name: 2,6-dibromo-5-iodopyridin-3-ol
• Synonyms: 2,6-Dibromo-5-iodopyridin-3-ol; 2,6-Dibromo-5-iodopyridin-3-ol

Database IDs

• CAS Number: 1105675-63-5
• MDL Number: MFCD11857620
• PubChem SID: 160995779
• PubChem CID: 46736742

CALCULATED PROPERTIES

• Acid pKa: 6.20424
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.253164
• LogD (pH = 7.4): 2.2408004
• Log P: 3.3295019
• Molar Refractivity: 56.1745 cm^3
• Polarizability: 21.909567 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): C5H2Br2INO

DETAILS

Sigma Aldrich - ADE000475

Other Notes
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