N-(3-hydroxy-2-methoxypyridin-4-yl)-2,2-dimethylpropanamide

• ChemBase ID: 44862
• Molecular Formular: C11H16N2O3
• Molecular Mass: 224.25634
• Monoisotopic Mass: 224.11609238
• SMILES: c1cnc(c(c1NC(=O)C(C)(C)C)O)OC
• Canonical SMILES: COc1nccc(c1O)NC(=O)C(C)(C)C
• InChI: InChI=1S/C11H16N2O3/c1-11(2,3)10(15)13-7-5-6-12-9(16-4)8(7)14/h5-6,14H,1-4H3,(H,12,13,15)
• InChIKey: VIQCEYIEYOYDAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxy-2-methoxypyridin-4-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(3-hydroxy-2-methoxypyridin-4-yl)-2,2-dimethylpropanamide
• Synonyms: N-(3-Hydroxy-2-methoxypyridin-4-yl)pivalamide; N-(3-Hydroxy-2-methoxypyridin-4-yl)pivalamide

Database IDs

• MDL Number: MFCD12401648
• PubChem SID: 162049625
• PubChem CID: 46737848

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 8.610746
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9128125
• LogD (pH = 7.4): 1.9001492
• Log P: 1.9260411
• Molar Refractivity: 61.2241 cm^3
• Polarizability: 22.994976 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C11H16N2O3

DETAILS

Sigma Aldrich - ADE000650

Other Notes
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