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

• ChemBase ID: 808134
• Molecular Formular: C9H11N3O
• Molecular Mass: 177.20314
• Monoisotopic Mass: 177.09021199
• SMILES: C1(=O)CNCCN1c1ncccc1
• Canonical SMILES: O=C1CNCCN1c1ccccn1
• InChI: InChI=1S/C9H11N3O/c13-9-7-10-5-6-12(9)8-3-1-2-4-11-8/h1-4,10H,5-7H2
• InChIKey: YAXQKAGUVNHYNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-yl)piperazin-2-one
• IUPAC Traditional name: 1-(pyridin-2-yl)piperazin-2-one
• Synonyms: 1-(PYRIDIN-2-YL)PIPERAZIN-2-ONE

Database IDs

• CAS Number: 345310-98-7

CALCULATED PROPERTIES

• Acid pKa: 17.422335
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.356584
• LogD (pH = 7.4): -0.27742016
• Log P: -0.21126704
• Molar Refractivity: 48.3588 cm^3
• Polarizability: 18.79568 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%