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

• ChemBase ID: 50553
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: c1cnc(c(c1)C#CCO)NC(=O)C(C)(C)C
• Canonical SMILES: OCC#Cc1cccnc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C13H16N2O2/c1-13(2,3)12(17)15-11-10(7-5-9-16)6-4-8-14-11/h4,6,8,16H,9H2,1-3H3,(H,14,15,17)
• InChIKey: UPGMOHGJJCWVEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13563042
• PubChem SID: 162055316
• PubChem CID: 46318102

CALCULATED PROPERTIES

• Acid pKa: 11.64777
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0913222
• LogD (pH = 7.4): 2.0937176
• Log P: 2.093772
• Molar Refractivity: 65.2278 cm^3
• Polarizability: 24.879066 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): C13H16N2O2

DETAILS

Sigma Aldrich - ADE000738

Other Notes
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