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

• ChemBase ID: 297392
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: CC(C)(C)C(=O)Nc1c(cccn1)CO
• Canonical SMILES: OCc1cccnc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C11H16N2O2/c1-11(2,3)10(15)13-9-8(7-14)5-4-6-12-9/h4-6,14H,7H2,1-3H3,(H,12,13,15)
• InChIKey: YPTBLEGRQXCTRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(hydroxymethyl)pyridin-2-yl]-2,2-dimethylpropanamide
• IUPAC Traditional name: N-[3-(hydroxymethyl)pyridin-2-yl]-2,2-dimethylpropanamide
• Synonyms: N-(3-Hydroxymethyl-2-pyridyl)pivalamide; 2-(2,2,2-Trimethylacetamido)-3-pyridinemethanol; 2-(特戊酰氨基)吡啶-3-甲醇

Database IDs

• MDL Number: MFCD07781144
• PubChem SID: 180682923
• PubChem CID: 24208786

CALCULATED PROPERTIES

• Acid pKa: 11.806113
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6131189
• LogD (pH = 7.4): 1.619825
• Log P: 1.619928
• Molar Refractivity: 59.5959 cm^3
• Polarizability: 22.297771 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%