1-[2-(dimethylamino)pyridin-4-yl]ethan-1-one

• ChemBase ID: 814937
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: C(=O)(C)c1cc(ncc1)N(C)C
• Canonical SMILES: CN(c1nccc(c1)C(=O)C)C
• InChI: InChI=1S/C9H12N2O/c1-7(12)8-4-5-10-9(6-8)11(2)3/h4-6H,1-3H3
• InChIKey: KANVKCQKDJTHNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)pyridin-4-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-(dimethylamino)pyridin-4-yl]ethanone
• Synonyms: 1-(2-(dimethylamino)pyridin-4-yl)ethanone

Database IDs

• CAS Number: 80882-53-7

CALCULATED PROPERTIES

• Acid pKa: 15.858582
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9781834
• LogD (pH = 7.4): 1.0152274
• Log P: 1.0157223
• Molar Refractivity: 49.046 cm^3
• Polarizability: 17.986568 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%