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

• ChemBase ID: 23707
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: C(=O)(C(C)(C)C)Nc1cc(ccn1)CO
• Canonical SMILES: OCc1ccnc(c1)NC(=O)C(C)(C)C
• InChI: InChI=1S/C11H16N2O2/c1-11(2,3)10(15)13-9-6-8(7-14)4-5-12-9/h4-6,14H,7H2,1-3H3,(H,12,13,15)
• InChIKey: KKKRSQGSRUURJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 551950-45-9
• MDL Number: MFCD05663514
• PubChem SID: 160987014
• PubChem CID: 1516509

CALCULATED PROPERTIES

• Acid pKa: 11.968026
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6089513
• LogD (pH = 7.4): 1.6197764
• Log P: 1.619928
• Molar Refractivity: 59.5959 cm^3
• Polarizability: 22.297256 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

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

DETAILS

Sigma Aldrich - ADE000269

Other Notes
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