5-iodo-3-methylpyridin-2-ol

• ChemBase ID: 52734
• Molecular Formular: C6H6INO
• Molecular Mass: 235.02241
• Monoisotopic Mass: 234.94941182
• SMILES: c1(cnc(c(c1)C)O)I
• Canonical SMILES: Ic1cnc(c(c1)C)O
• InChI: InChI=1S/C6H6INO/c1-4-2-5(7)3-8-6(4)9/h2-3H,1H3,(H,8,9)
• InChIKey: SMXYHYVNDWELHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-3-methylpyridin-2-ol
• IUPAC Traditional name: 5-iodo-3-methylpyridin-2-ol
• Synonyms: 5-Iodo-3-methylpyridin-2-ol

Database IDs

• CAS Number: 289681-47-6
• MDL Number: MFCD04111315
• PubChem SID: 162057497
• PubChem CID: 2727059

CALCULATED PROPERTIES

• Acid pKa: 11.271007
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4888072
• LogD (pH = 7.4): 2.4887733
• Log P: 2.4888315
• Molar Refractivity: 44.5992 cm^3
• Polarizability: 17.099472 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: 95%