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

• ChemBase ID: 808135
• Molecular Formular: C9H11N3O
• Molecular Mass: 177.20314
• Monoisotopic Mass: 177.09021199
• SMILES: C1(=O)CNCCN1c1cnccc1
• Canonical SMILES: O=C1CNCCN1c1cccnc1
• InChI: InChI=1S/C9H11N3O/c13-9-7-11-4-5-12(9)8-2-1-3-10-6-8/h1-3,6,11H,4-5,7H2
• InChIKey: LCLQIOFEFBAKAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-3-yl)piperazin-2-one
• IUPAC Traditional name: 1-(pyridin-3-yl)piperazin-2-one
• Synonyms: 1-(PYRIDIN-3-YL)PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 17.595045
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.008011
• LogD (pH = 7.4): -0.8778982
• Log P: -0.80572456
• Molar Refractivity: 48.0453 cm^3
• Polarizability: 18.792898 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%