2,2-dimethyl-N-(pyridin-4-yl)propanamide

• ChemBase ID: 16198
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: N(C(=O)C(C)(C)C)c1ccncc1
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccncc1
• InChI: InChI=1S/C10H14N2O/c1-10(2,3)9(13)12-8-4-6-11-7-5-8/h4-7H,1-3H3,(H,11,12,13)
• InChIKey: JCMMVFHXRDNILC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-(pyridin-4-yl)propanamide
• IUPAC Traditional name: 2,2-dimethyl-N-(pyridin-4-yl)propanamide
• Synonyms: 2,2-Dimethyl-N-(4-pyridyl)propionamide; 4-(Pivaloylamino)pyridine; 4-(2,2,2-Trimethylacetamido)pyridine; 2,2-Dimethyl-N-pyridin-4-yl-propionamide; 2,2-dimethyl-N-(4-pyridinyl)propanamide; 4-(2,2,2-三甲基乙酰胺)吡啶

Database IDs

• CAS Number: 70298-89-4
• MDL Number: MFCD00996248
• PubChem SID: 160979505
• PubChem CID: 427059

CALCULATED PROPERTIES

• Acid pKa: 13.331718
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4678166
• LogD (pH = 7.4): 1.7859025
• Log P: 1.7928202
• Molar Refractivity: 52.4665 cm^3
• Polarizability: 19.830194 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-137°C; 73.9-74.0°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 97%; 98%