3-[(furan-2-yl)methyl]piperazin-2-one

• ChemBase ID: 808566
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: C1(=O)C(NCCN1)Cc1occc1
• Canonical SMILES: O=C1NCCNC1Cc1ccco1
• InChI: InChI=1S/C9H12N2O2/c12-9-8(10-3-4-11-9)6-7-2-1-5-13-7/h1-2,5,8,10H,3-4,6H2,(H,11,12)
• InChIKey: SDFPHFUQHFQWQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(furan-2-yl)methyl]piperazin-2-one
• IUPAC Traditional name: 3-(furan-2-ylmethyl)piperazin-2-one
• Synonyms: 3-FURAN-2-YLMETHYL-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 13.495905
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3948746
• LogD (pH = 7.4): -0.4578994
• Log P: -0.41305086
• Molar Refractivity: 47.1421 cm^3
• Polarizability: 18.42825 Å^3
• Polar Surface Area: 54.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%