4-(furan-2-carbonyl)-3-methylpiperazin-2-one

• ChemBase ID: 286605
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: N1(C(=O)c2occc2)C(C(=O)NCC1)C
• Canonical SMILES: O=C1NCCN(C1C)C(=O)c1ccco1
• InChI: InChI=1S/C10H12N2O3/c1-7-9(13)11-4-5-12(7)10(14)8-3-2-6-15-8/h2-3,6-7H,4-5H2,1H3,(H,11,13)
• InChIKey: CSHFKRWXDVGPCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-carbonyl)-3-methylpiperazin-2-one
• IUPAC Traditional name: 4-(furan-2-carbonyl)-3-methylpiperazin-2-one
• Synonyms: 4-[(furan-2-yl)carbonyl]-3-methylpiperazin-2-one

Database IDs

• MDL Number: MFCD09987262
• PubChem SID: 180672136
• PubChem CID: 44116479

CALCULATED PROPERTIES

• Acid pKa: 13.22233
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.37655905
• LogD (pH = 7.4): -0.37655964
• Log P: -0.37655905
• Molar Refractivity: 52.6491 cm^3
• Polarizability: 19.816607 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 0.256

Product Information

• Purity: 95%