1-(pyridin-4-yl)piperazin-2-one

• ChemBase ID: 808136
• Molecular Formular: C9H11N3O
• Molecular Mass: 177.20314
• Monoisotopic Mass: 177.09021199
• SMILES: C1(=O)CNCCN1c1ccncc1
• Canonical SMILES: O=C1CNCCN1c1ccncc1
• InChI: InChI=1S/C9H11N3O/c13-9-7-11-5-6-12(9)8-1-3-10-4-2-8/h1-4,11H,5-7H2
• InChIKey: YICVQHIYWACOHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-4-yl)piperazin-2-one
• IUPAC Traditional name: 1-(pyridin-4-yl)piperazin-2-one
• Synonyms: 1-(PYRIDIN-4-YL)PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 17.620842
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0500696
• LogD (pH = 7.4): -0.8814529
• Log P: -0.80572456
• Molar Refractivity: 48.0453 cm^3
• Polarizability: 18.791374 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%