2,5-dichloro-6-(hydroxymethyl)-4-iodopyridin-3-ol

• ChemBase ID: 54438
• Molecular Formular: C6H4Cl2INO2
• Molecular Mass: 319.91193
• Monoisotopic Mass: 318.86638173
• SMILES: c1(c(nc(c(c1I)O)Cl)CO)Cl
• Canonical SMILES: OCc1nc(Cl)c(c(c1Cl)I)O
• InChI: InChI=1S/C6H4Cl2INO2/c7-3-2(1-11)10-6(8)5(12)4(3)9/h11-12H,1H2
• InChIKey: FUULUSWRAABWGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-6-(hydroxymethyl)-4-iodopyridin-3-ol
• IUPAC Traditional name: 2,5-dichloro-6-(hydroxymethyl)-4-iodopyridin-3-ol
• Synonyms: 2,5-Dichloro-6-(hydroxymethyl)-4-iodopyridin-3-ol; 2,5-Dichloro-6-(hydroxymethyl)-4-iodopyridin-3-ol

Database IDs

• MDL Number: MFCD18374112
• PubChem SID: 162059201
• PubChem CID: 50990662

CALCULATED PROPERTIES

• Acid pKa: 5.4837413
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8256022
• LogD (pH = 7.4): 0.6974995
• Log P: 2.123341
• Molar Refractivity: 56.2091 cm^3
• Polarizability: 22.013973 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): C6H4Cl2INO2

DETAILS

Sigma Aldrich - ADE000194

Other Notes
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