N-(5-cyano-6-ethoxy-4-methylpyridin-2-yl)acetamide

• ChemBase ID: 804743
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: CC(=O)Nc1nc(c(c(c1)C)C#N)OCC
• Canonical SMILES: CCOc1nc(NC(=O)C)cc(c1C#N)C
• InChI: InChI=1S/C11H13N3O2/c1-4-16-11-9(6-12)7(2)5-10(14-11)13-8(3)15/h5H,4H2,1-3H3,(H,13,14,15)
• InChIKey: GRJHMMWMBVTJPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-cyano-6-ethoxy-4-methylpyridin-2-yl)acetamide
• IUPAC Traditional name: N-(5-cyano-6-ethoxy-4-methylpyridin-2-yl)acetamide
• Synonyms: N-(5-CYANO-6-ETHOXY-4-METHYLPYRIDIN-2-YL)ACETAMIDE

Database IDs

• CAS Number: 894803-89-5

CALCULATED PROPERTIES

• Acid pKa: 12.018626
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7508526
• LogD (pH = 7.4): 1.7508432
• Log P: 1.7508531
• Molar Refractivity: 61.3657 cm^3
• Polarizability: 22.302336 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%