2,2-dimethyl-N-(pyridin-3-yl)propanamide

• ChemBase ID: 16197
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: C(=O)(C(C)(C)C)Nc1cnccc1
• Canonical SMILES: O=C(C(C)(C)C)Nc1cccnc1
• InChI: InChI=1S/C10H14N2O/c1-10(2,3)9(13)12-8-5-4-6-11-7-8/h4-7H,1-3H3,(H,12,13)
• InChIKey: VQXVCVTZSTYIMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-(pyridin-3-yl)propanamide
• IUPAC Traditional name: 2,2-dimethyl-N-(pyridin-3-yl)propanamide
• Synonyms: 2,2-Dimethyl-N-pyridin-3-yl-propionamide; 3-(Pivaloylamino)pyridine; 2,2-Dimethyl-N-(3-pyridyl)propionamide; 2,2-Dimethyl-N-pyridin-3-yl-propionamide; 2,2-Dimehtyl-N-pyridin-3-yl-propionamide; 2,2-二甲基-N-(3-吡啶基)丙酰胺

Database IDs

• CAS Number: 70298-88-3
• MDL Number: MFCD00996243
• PubChem SID: 160979504
• PubChem CID: 4655044

CALCULATED PROPERTIES

• Acid pKa: 12.508811
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7643287
• LogD (pH = 7.4): 1.7924435
• Log P: 1.7928202
• Molar Refractivity: 52.4665 cm^3
• Polarizability: 19.831778 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-131°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37
• Safety Statements: 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P321-P405-P501A

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C10H14N2O

DETAILS

Sigma Aldrich - ADE001300

Other Notes
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