N-(pyridin-3-yl)acetamide

• ChemBase ID: 71589
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: C(=O)(Nc1cnccc1)C
• Canonical SMILES: CC(=O)Nc1cccnc1
• InChI: InChI=1S/C7H8N2O/c1-6(10)9-7-3-2-4-8-5-7/h2-5H,1H3,(H,9,10)
• InChIKey: JVYIBLHBCPSTKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-yl)acetamide
• IUPAC Traditional name: 3-acetaminopyridine
• Synonyms: N-Pyridin-3-ylacetamide; 3-Acetamidopyridine; 3-(Acetylamino)pyridine; N-(Pyridin-3-yl)acetamide

Database IDs

• CAS Number: 5867-45-8
• MDL Number: MFCD00234323
• PubChem SID: 162037084
• PubChem CID: 79978

CALCULATED PROPERTIES

• Acid pKa: 12.841423
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.035412084
• LogD (pH = 7.4): -0.0070939953
• Log P: -0.0067162435
• Molar Refractivity: 38.7641 cm^3
• Polarizability: 14.312322 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136°C
• Boiling Point: 327°C
• Hydrophobicity(logP): 0.492

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon

Product Information

• Purity: 95%