N-[5-bromo-2-(3-hydroxyprop-1-yn-1-yl)pyridin-3-yl]-2,2-dimethylpropanamide

• ChemBase ID: 51583
• Molecular Formular: C13H15BrN2O2
• Molecular Mass: 311.1744
• Monoisotopic Mass: 310.03168973
• SMILES: c1(cnc(c(c1)NC(=O)C(C)(C)C)C#CCO)Br
• Canonical SMILES: OCC#Cc1ncc(cc1NC(=O)C(C)(C)C)Br
• InChI: InChI=1S/C13H15BrN2O2/c1-13(2,3)12(18)16-11-7-9(14)8-15-10(11)5-4-6-17/h7-8,17H,6H2,1-3H3,(H,16,18)
• InChIKey: XOZAOYOZEWOALO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-bromo-2-(3-hydroxyprop-1-yn-1-yl)pyridin-3-yl]-2,2-dimethylpropanamide
• IUPAC Traditional name: N-[5-bromo-2-(3-hydroxyprop-1-yn-1-yl)pyridin-3-yl]-2,2-dimethylpropanamide
• Synonyms: N-(5-Bromo-2-(3-hydroxyprop-1-yn-1-yl)pyridin-3-yl)pivalamide; N-(5-Bromo-2-(3-hydroxyprop-1-yn-1-yl)pyridin-3-yl)pivalamide

Database IDs

• MDL Number: MFCD16628220
• PubChem SID: 162056346
• PubChem CID: 49761571

CALCULATED PROPERTIES

• Acid pKa: 11.7907505
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.653895
• LogD (pH = 7.4): 2.6539004
• Log P: 2.6539173
• Molar Refractivity: 72.1651 cm^3
• Polarizability: 27.726017 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): C13H15BrN2O2

DETAILS

Sigma Aldrich - ADE000123

Other Notes
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