6-iodo-5-methoxypyridin-3-ol

• ChemBase ID: 54600
• Molecular Formular: C6H6INO2
• Molecular Mass: 251.02181
• Monoisotopic Mass: 250.94432644
• SMILES: c1(c(ncc(c1)O)I)OC
• Canonical SMILES: COc1cc(O)cnc1I
• InChI: InChI=1S/C6H6INO2/c1-10-5-2-4(9)3-8-6(5)7/h2-3,9H,1H3
• InChIKey: WSDVIKOKOJSAQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-iodo-5-methoxypyridin-3-ol
• IUPAC Traditional name: 6-iodo-5-methoxypyridin-3-ol
• Synonyms: 6-Iodo-5-methoxypyridin-3-ol; 6-Iodo-5-methoxypyridin-3-ol

Database IDs

• MDL Number: MFCD18803511
• PubChem SID: 162059363
• PubChem CID: 50989201

CALCULATED PROPERTIES

• Acid pKa: 8.224435
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2550313
• LogD (pH = 7.4): 1.1965278
• Log P: 1.2558689
• Molar Refractivity: 45.4158 cm^3
• Polarizability: 18.027092 Å^3
• Polar Surface Area: 42.35 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): C6H6INO2

DETAILS

Sigma Aldrich - ADE000212

Other Notes
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