N-(5-hydroxypyridin-2-yl)-2,2-dimethylpropanamide

• ChemBase ID: 23761
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: c1(cnc(cc1)NC(=O)C(C)(C)C)O
• Canonical SMILES: Oc1ccc(nc1)NC(=O)C(C)(C)C
• InChI: InChI=1S/C10H14N2O2/c1-10(2,3)9(14)12-8-5-4-7(13)6-11-8/h4-6,13H,1-3H3,(H,11,12,14)
• InChIKey: MRTOHUHOZODBIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-hydroxypyridin-2-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(5-hydroxypyridin-2-yl)-2,2-dimethylpropanamide
• Synonyms: N-(5-Hydroxy-pyridin-2-yl)-2,2-dimethyl-propionamide; N-(5-Hydroxy-pyridin-2-yl)-2,2-dimethyl-propionamide

Database IDs

• CAS Number: 898561-65-4
• MDL Number: MFCD08457781
• PubChem SID: 160987068
• PubChem CID: 24229194

CALCULATED PROPERTIES

• Acid pKa: 8.748627
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0711334
• LogD (pH = 7.4): 2.0648606
• Log P: 2.0837123
• Molar Refractivity: 54.7609 cm^3
• Polarizability: 20.452576 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

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

DETAILS

Sigma Aldrich - ADE000387

Other Notes
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