1-(2,5-dimethylfuran-3-carbonyl)piperazine

• ChemBase ID: 261103
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: c1(C(=O)N2CCNCC2)c(oc(c1)C)C
• Canonical SMILES: O=C(c1cc(oc1C)C)N1CCNCC1
• InChI: InChI=1S/C11H16N2O2/c1-8-7-10(9(2)15-8)11(14)13-5-3-12-4-6-13/h7,12H,3-6H2,1-2H3
• InChIKey: YQWMOQGTIGAWIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethylfuran-3-carbonyl)piperazine
• IUPAC Traditional name: 1-(2,5-dimethylfuran-3-carbonyl)piperazine
• Synonyms: 1-[(2,5-dimethylfuran-3-yl)carbonyl]piperazine

Database IDs

• MDL Number: MFCD09732793
• PubChem SID: 164317013
• PubChem CID: 16786053

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9993325
• LogD (pH = 7.4): -0.2854424
• Log P: 0.27467805
• Molar Refractivity: 58.498 cm^3
• Polarizability: 21.743073 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 0.932

Product Information

• Purity: 95%