2-(pyridin-3-yl)acetamide

• ChemBase ID: 296066
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: c1cc(cnc1)CC(=O)N
• Canonical SMILES: NC(=O)Cc1cccnc1
• InChI: InChI=1S/C7H8N2O/c8-7(10)4-6-2-1-3-9-5-6/h1-3,5H,4H2,(H2,8,10)
• InChIKey: YDHIMEXEGOCNHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)acetamide
• IUPAC Traditional name: 3-pyridine acetamide
• Synonyms: 2-(3-Pyridyl)acetamide; 3-Pyridineacetamide; 2-(Pyridin-3-yl)acetaMide; 吡啶-3-乙酰胺

Database IDs

• CAS Number: 3724-16-1
• MDL Number: MFCD08236789
• PubChem SID: 180681597
• PubChem CID: 564767

CALCULATED PROPERTIES

• Acid pKa: 15.667848
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.49467197
• LogD (pH = 7.4): -0.41476807
• Log P: -0.41362095
• Molar Refractivity: 37.0309 cm^3
• Polarizability: 14.320355 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-124°C
• Density: 1.17

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: 98%; 99%