N-[2-chloro-6-(3-hydroxyprop-1-yn-1-yl)pyridin-3-yl]-2,2-dimethylpropanamide

• ChemBase ID: 32985
• Molecular Formular: C13H15ClN2O2
• Molecular Mass: 266.7234
• Monoisotopic Mass: 266.08220541
• SMILES: c1c(nc(c(c1)NC(=O)C(C)(C)C)Cl)C#CCO
• Canonical SMILES: OCC#Cc1ccc(c(n1)Cl)NC(=O)C(C)(C)C
• InChI: InChI=1S/C13H15ClN2O2/c1-13(2,3)12(18)16-10-7-6-9(5-4-8-17)15-11(10)14/h6-7,17H,8H2,1-3H3,(H,16,18)
• InChIKey: WWRUIOPEMGVHOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-chloro-6-(3-hydroxyprop-1-yn-1-yl)pyridin-3-yl]-2,2-dimethylpropanamide
• IUPAC Traditional name: N-[2-chloro-6-(3-hydroxyprop-1-yn-1-yl)pyridin-3-yl]-2,2-dimethylpropanamide
• Synonyms: N-(2-Chloro-6-(3-hydroxyprop-1-ynyl)pyridin-3-yl)pivalamide; N-(2-Chloro-6-(3-hydroxyprop-1-ynyl)pyridin-3-yl)-pivalamide; N-(2-Chloro-6-(3-hydroxyprop-1-ynyl)pyridin-3-yl)pivalamide

Database IDs

• CAS Number: 1142192-04-8
• MDL Number: MFCD11857731
• PubChem SID: 160996292
• PubChem CID: 46736855

CALCULATED PROPERTIES

• Acid pKa: 11.831571
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7093863
• LogD (pH = 7.4): 2.7093713
• Log P: 2.7093866
• Molar Refractivity: 70.4084 cm^3
• Polarizability: 26.854017 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C13H15ClN2O2

DETAILS

Sigma Aldrich - ADE000595

Other Notes
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