1-(furan-3-carbonyl)piperazine

• ChemBase ID: 255399
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: C(=O)(c1cocc1)N1CCNCC1
• Canonical SMILES: O=C(c1cocc1)N1CCNCC1
• InChI: InChI=1S/C9H12N2O2/c12-9(8-1-6-13-7-8)11-4-2-10-3-5-11/h1,6-7,10H,2-5H2
• InChIKey: PQYHMMSELUVQFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-3-carbonyl)piperazine
• IUPAC Traditional name: 1-(furan-3-carbonyl)piperazine
• Synonyms: 1-(3-furoyl)piperazine

Database IDs

• CAS Number: 885326-62-5
• MDL Number: MFCD08444714
• PubChem SID: 164311309
• PubChem CID: 16228157

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3984551
• LogD (pH = 7.4): -0.6845651
• Log P: -0.1244446
• Molar Refractivity: 48.1986 cm^3
• Polarizability: 18.223831 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): -0.066

Product Information

• Purity: 95%