2-chloro-6-iodo-5-methylpyridin-3-ol

• ChemBase ID: 50563
• Molecular Formular: C6H5ClINO
• Molecular Mass: 269.46747
• Monoisotopic Mass: 268.91043947
• SMILES: c1(c(nc(c(c1)O)Cl)I)C
• Canonical SMILES: Cc1cc(O)c(nc1I)Cl
• InChI: InChI=1S/C6H5ClINO/c1-3-2-4(10)5(7)9-6(3)8/h2,10H,1H3
• InChIKey: QJKYNGZBHYGYFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-iodo-5-methylpyridin-3-ol
• IUPAC Traditional name: 2-chloro-6-iodo-5-methylpyridin-3-ol
• Synonyms: 2-Chloro-6-iodo-5-methylpyridin-3-ol; 2-Chloro-6-iodo-5-methylpyridin-3-ol

Database IDs

• CAS Number: 1203499-21-1
• MDL Number: MFCD13563047
• PubChem SID: 162055326
• PubChem CID: 46318109

CALCULATED PROPERTIES

• Acid pKa: 6.990281
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.73766
• LogD (pH = 7.4): 2.221775
• Log P: 2.7511835
• Molar Refractivity: 49.8599 cm^3
• Polarizability: 19.241293 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): C6H5ClINO

DETAILS

Sigma Aldrich - ADE000751

Other Notes
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