N-(4-hydroxypyridin-3-yl)-2,2-dimethylpropanamide

• ChemBase ID: 22333
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: C(=O)(C(C)(C)C)Nc1cnccc1O
• Canonical SMILES: O=C(C(C)(C)C)Nc1cnccc1O
• InChI: InChI=1S/C10H14N2O2/c1-10(2,3)9(14)12-7-6-11-5-4-8(7)13/h4-6H,1-3H3,(H,11,13)(H,12,14)
• InChIKey: DSVBYRRFYZWOBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-hydroxypyridin-3-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(4-hydroxypyridin-3-yl)-2,2-dimethylpropanamide
• Synonyms: N-(4-Hydroxy-pyridin-3-yl)-2,2-dimethyl-propionamide; N-(4-Hydroxy-pyridin-3-yl)-2,2-dimethyl-propionamide

Database IDs

• CAS Number: 540497-47-0
• MDL Number: MFCD08235134
• PubChem SID: 160985640
• PubChem CID: 21990978

CALCULATED PROPERTIES

• Acid pKa: 9.372748
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4884984
• LogD (pH = 7.4): 1.4847345
• Log P: 1.4892548
• Molar Refractivity: 54.4474 cm^3
• Polarizability: 20.448292 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 255-256°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C10H14N2O2

DETAILS

Sigma Aldrich - ADE000368

Other Notes
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