N-(pyridin-4-ylmethyl)acetamide

• ChemBase ID: 18091
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: C(=O)(C)NCc1ccncc1
• Canonical SMILES: CC(=O)NCc1ccncc1
• InChI: InChI=1S/C8H10N2O/c1-7(11)10-6-8-2-4-9-5-3-8/h2-5H,6H2,1H3,(H,10,11)
• InChIKey: MZCVTBJXTMEQLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-4-ylmethyl)acetamide
• IUPAC Traditional name: N-(pyridin-4-ylmethyl)acetamide
• Synonyms: N-(4-Pyridinylmethyl)acetamide

Database IDs

• CAS Number: 23974-15-4
• MDL Number: MFCD01338175
• PubChem SID: 160981398
• PubChem CID: 289830

CALCULATED PROPERTIES

• Acid pKa: 15.197871
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.40949887
• LogD (pH = 7.4): -0.30143264
• Log P: -0.29981157
• Molar Refractivity: 41.8183 cm^3
• Polarizability: 16.1577 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false