1-[6-(dimethylamino)pyridin-2-yl]ethan-1-one

• ChemBase ID: 801137
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: C(=O)(C)c1nc(ccc1)N(C)C
• Canonical SMILES: CN(c1cccc(n1)C(=O)C)C
• InChI: InChI=1S/C9H12N2O/c1-7(12)8-5-4-6-9(10-8)11(2)3/h4-6H,1-3H3
• InChIKey: PCMOGBBTPXHZRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(dimethylamino)pyridin-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[6-(dimethylamino)pyridin-2-yl]ethanone
• Synonyms: 1-(6-DIMETHYLAMINO-PYRIDIN-2-YL)-ETHANONE

CALCULATED PROPERTIES

• Acid pKa: 15.048636
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.381942
• LogD (pH = 7.4): 1.4013197
• Log P: 1.4015726
• Molar Refractivity: 48.674 cm^3
• Polarizability: 17.991344 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%