N-(2-chloro-6-hydroxypyridin-3-yl)-2,2-dimethylpropanamide

• ChemBase ID: 32994
• Molecular Formular: C10H13ClN2O2
• Molecular Mass: 228.67542
• Monoisotopic Mass: 228.06655535
• SMILES: c1c(nc(c(c1)NC(=O)C(C)(C)C)Cl)O
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccc(nc1Cl)O
• InChI: InChI=1S/C10H13ClN2O2/c1-10(2,3)9(15)12-6-4-5-7(14)13-8(6)11/h4-5H,1-3H3,(H,12,15)(H,13,14)
• InChIKey: CQNMJXZSXBSFLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-6-hydroxypyridin-3-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(2-chloro-6-hydroxypyridin-3-yl)-2,2-dimethylpropanamide
• Synonyms: N-(2-Chloro-6-hydroxypyridin-3-yl)pivalamide; N-(2-Chloro-6-hydroxypyridin-3-yl)pivalamide

Database IDs

• MDL Number: MFCD11857738
• PubChem SID: 160996301
• PubChem CID: 46736863

CALCULATED PROPERTIES

• Acid pKa: 10.71039
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9079316
• LogD (pH = 7.4): 2.9077249
• Log P: 2.9079342
• Molar Refractivity: 60.627 cm^3
• Polarizability: 22.443047 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

• Empirical Formula (Hill Notation): C10H13ClN2O2

DETAILS

Sigma Aldrich - ADE000603

Other Notes
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