3-(pyridin-2-yl)piperazin-2-one

• ChemBase ID: 808382
• Molecular Formular: C9H11N3O
• Molecular Mass: 177.20314
• Monoisotopic Mass: 177.09021199
• SMILES: C1(=O)C(NCCN1)c1ncccc1
• Canonical SMILES: O=C1NCCNC1c1ccccn1
• InChI: InChI=1S/C9H11N3O/c13-9-8(11-5-6-12-9)7-3-1-2-4-10-7/h1-4,8,11H,5-6H2,(H,12,13)
• InChIKey: ADYXBLPHBPSVKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-2-yl)piperazin-2-one
• IUPAC Traditional name: 3-(pyridin-2-yl)piperazin-2-one
• Synonyms: 3-PYRIDIN-2-YL-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 13.634792
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.57030904
• LogD (pH = 7.4): -0.3683754
• Log P: -0.36507934
• Molar Refractivity: 47.3569 cm^3
• Polarizability: 18.800571 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%