2-(pyridin-4-yl)acetamide

• ChemBase ID: 256688
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: C(=O)(Cc1ccncc1)N
• Canonical SMILES: NC(=O)Cc1ccncc1
• InChI: InChI=1S/C7H8N2O/c8-7(10)5-6-1-3-9-4-2-6/h1-4H,5H2,(H2,8,10)
• InChIKey: YEALAJQPOVKTOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-yl)acetamide
• IUPAC Traditional name: 4-pyridineacetamide
• Synonyms: 2-pyridin-4-ylacetamide; 2-(4-Pyridyl)acetamide; 4-Pyridineacetamide; 4-吡啶乙酰胺

Database IDs

• CAS Number: 39640-62-5
• MDL Number: MFCD02685124
• PubChem SID: 164312598
• PubChem CID: 227128

CALCULATED PROPERTIES

• Acid pKa: 15.664678
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5269491
• LogD (pH = 7.4): -0.41530517
• Log P: -0.41362095
• Molar Refractivity: 37.0309 cm^3
• Polarizability: 14.320149 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-147°C
• Hydrophobicity(logP): -1.043

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: 95%; 98%