N-(2-hydroxy-5-iodopyridin-3-yl)acetamide

• ChemBase ID: 44908
• Molecular Formular: C7H7IN2O2
• Molecular Mass: 278.04715
• Monoisotopic Mass: 277.95522547
• SMILES: c1(cnc(c(c1)NC(=O)C)O)I
• Canonical SMILES: CC(=O)Nc1cc(I)cnc1O
• InChI: InChI=1S/C7H7IN2O2/c1-4(11)10-6-2-5(8)3-9-7(6)12/h2-3H,1H3,(H,9,12)(H,10,11)
• InChIKey: FBJQVCGPAZOJAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxy-5-iodopyridin-3-yl)acetamide
• IUPAC Traditional name: N-(2-hydroxy-5-iodopyridin-3-yl)acetamide
• Synonyms: N-(2-Hydroxy-5-iodopyridin-3-yl)acetamide; N-(2-Hydroxy-5-iodopyridin-3-yl)acetamide

Database IDs

• CAS Number: 1186310-70-2
• MDL Number: MFCD12922750
• PubChem SID: 162049671
• PubChem CID: 46737870

CALCULATED PROPERTIES

• Acid pKa: 10.175683
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2131097
• LogD (pH = 7.4): 1.2124037
• Log P: 1.2131205
• Molar Refractivity: 54.421 cm^3
• Polarizability: 20.325907 Å^3
• Polar Surface Area: 62.22 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): C7H7IN2O2

DETAILS

Sigma Aldrich - ADE000682

Other Notes
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