N-[4-(hydroxymethyl)pyridin-3-yl]-2,2-dimethylpropanamide

• ChemBase ID: 16196
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: C(=O)(C(C)(C)C)Nc1cnccc1CO
• Canonical SMILES: OCc1ccncc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C11H16N2O2/c1-11(2,3)10(15)13-9-6-12-5-4-8(9)7-14/h4-6,14H,7H2,1-3H3,(H,13,15)
• InChIKey: AQXVQTJWSOVCFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(hydroxymethyl)pyridin-3-yl]-2,2-dimethylpropanamide
• IUPAC Traditional name: N-[4-(hydroxymethyl)pyridin-3-yl]-2,2-dimethylpropanamide
• Synonyms: N-(4-Hydroxymethyl-pyridin-3-yl)-2,2-dimethyl-propionamide; N-(4-Hydroxymethyl-pyridin-3-yl)-2,2-dimethyl-propionamide

Database IDs

• CAS Number: 653584-64-6
• MDL Number: MFCD06659004
• PubChem SID: 160979503
• PubChem CID: 17998783

CALCULATED PROPERTIES

• Acid pKa: 12.158131
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0030082
• LogD (pH = 7.4): 1.0251713
• Log P: 1.0254704
• Molar Refractivity: 59.2824 cm^3
• Polarizability: 22.294899 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-113.5°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C11H16N2O2

DETAILS

Sigma Aldrich - ADE000284

Other Notes
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