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

• ChemBase ID: 808391
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: C1(=O)C(NCCN1)c1occc1
• Canonical SMILES: O=C1NCCNC1c1ccco1
• InChI: InChI=1S/C8H10N2O2/c11-8-7(9-3-4-10-8)6-2-1-5-12-6/h1-2,5,7,9H,3-4H2,(H,10,11)
• InChIKey: XVXCBPJNVGDGEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 13.197865
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.65559196
• LogD (pH = 7.4): -0.4758669
• Log P: -0.4730106
• Molar Refractivity: 42.2767 cm^3
• Polarizability: 16.594196 Å^3
• Polar Surface Area: 54.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%