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

• ChemBase ID: 45245
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: c1cnc(cc1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccccn1
• InChI: InChI=1S/C10H14N2O/c1-10(2,3)9(13)12-8-6-4-5-7-11-8/h4-7H,1-3H3,(H,11,12,13)
• InChIKey: CGSPVYCZBDFPHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-(pyridin-2-yl)propanamide
• IUPAC Traditional name: 2,2-dimethyl-N-(pyridin-2-yl)propanamide
• Synonyms: 2,2-Dimethyl-N-2-pyridinyl-propanamide; 2-Pivalamidopyridine; 2-(Pivaloylamino)pyridine; 2,2-Dimethyl-N-pyridin-2-yl-propionamide; 2-特戊酰胺基吡啶

Database IDs

• CAS Number: 86847-59-8
• MDL Number: MFCD00460277
• PubChem SID: 24882489; 162050008
• PubChem CID: 1051519

CALCULATED PROPERTIES

• Acid pKa: 11.997936
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3731265
• LogD (pH = 7.4): 2.3870854
• Log P: 2.3872776
• Molar Refractivity: 52.78 cm^3
• Polarizability: 19.834427 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 71-75 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 632481

Packaging
1, 5 g in glass bottle