1-(furan-3-carbonyl)piperazine hydrochloride

• ChemBase ID: 270013
• Molecular Formular: C9H13ClN2O2
• Molecular Mass: 216.66472
• Monoisotopic Mass: 216.06655535
• SMILES: C(=O)(c1cocc1)N1CCNCC1.Cl
• Canonical SMILES: O=C(c1cocc1)N1CCNCC1.Cl
• InChI: InChI=1S/C9H12N2O2.ClH/c12-9(8-1-6-13-7-8)11-4-2-10-3-5-11;/h1,6-7,10H,2-5H2;1H
• InChIKey: DJIPTERSPZNXIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-3-carbonyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(furan-3-carbonyl)piperazine hydrochloride
• Synonyms: 1-[(furan-3-yl)carbonyl]piperazine hydrochloride

Database IDs

• MDL Number: MFCD17167191
• PubChem SID: 164325923
• PubChem CID: 50988756

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: 192 - 194°C
• Hydrophobicity(logP): -0.066

Product Information

• Purity: 95%