(5-iodopyridin-3-yl)methanol

• ChemBase ID: 23747
• Molecular Formular: C6H6INO
• Molecular Mass: 235.02241
• Monoisotopic Mass: 234.94941182
• SMILES: c1(cncc(c1)CO)I
• Canonical SMILES: OCc1cc(I)cnc1
• InChI: InChI=1S/C6H6INO/c7-6-1-5(4-9)2-8-3-6/h1-3,9H,4H2
• InChIKey: MAESWHLLEUUMGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-iodopyridin-3-yl)methanol
• IUPAC Traditional name: (5-iodopyridin-3-yl)methanol
• Synonyms: (5-Iodo-pyridin-3-yl)-methanol; (5-Iodo-pyridin-3-yl)-methanol

Database IDs

• CAS Number: 72299-58-2
• MDL Number: MFCD08457775
• PubChem SID: 160987054
• PubChem CID: 24229183

CALCULATED PROPERTIES

• Acid pKa: 14.598525
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.91563624
• LogD (pH = 7.4): 0.91714877
• Log P: 0.9171681
• Molar Refractivity: 44.0795 cm^3
• Polarizability: 17.169756 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H6INO

DETAILS

Sigma Aldrich - ADE000375

Other Notes
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