N-(3-hydroxypyridin-4-yl)acetamide

• ChemBase ID: 44886
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: c1cncc(c1NC(=O)C)O
• Canonical SMILES: CC(=O)Nc1ccncc1O
• InChI: InChI=1S/C7H8N2O2/c1-5(10)9-6-2-3-8-4-7(6)11/h2-4,11H,1H3,(H,8,9,10)
• InChIKey: OCYJPTFYALGHAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxypyridin-4-yl)acetamide
• IUPAC Traditional name: N-(3-hydroxypyridin-4-yl)acetamide
• Synonyms: N-(3-Hydroxypyridin-4-yl)acetamide; N-(3-Hydroxypyridin-4-yl)acetamide

Database IDs

• CAS Number: 70118-99-9
• MDL Number: MFCD12922743
• PubChem SID: 162049649
• PubChem CID: 23183948

CALCULATED PROPERTIES

• Acid pKa: 7.994264
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8042941
• LogD (pH = 7.4): -0.42852214
• Log P: -0.31028157
• Molar Refractivity: 40.745 cm^3
• Polarizability: 14.9517565 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): C7H8N2O2

DETAILS

Sigma Aldrich - ADE000677

Other Notes
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