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

• ChemBase ID: 261130
• Molecular Formular: C11H17ClN2O2
• Molecular Mass: 244.71788
• Monoisotopic Mass: 244.09785547
• SMILES: c1(C(=O)N2CCNCC2)c(oc(c1)C)C.Cl
• Canonical SMILES: O=C(c1cc(oc1C)C)N1CCNCC1.Cl
• InChI: InChI=1S/C11H16N2O2.ClH/c1-8-7-10(9(2)15-8)11(14)13-5-3-12-4-6-13;/h7,12H,3-6H2,1-2H3;1H
• InChIKey: OHZWUAUKYABVCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12912796
• PubChem SID: 164317040
• PubChem CID: 45791714

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: 201 - 203°C
• Hydrophobicity(logP): 0.932

Product Information

• Purity: 95%