1-[2-oxo-2-(piperazin-1-yl)ethyl]pyrrolidine-2,5-dione hydrochloride

• ChemBase ID: 260918
• Molecular Formular: C10H16ClN3O3
• Molecular Mass: 261.70534
• Monoisotopic Mass: 261.08801907
• SMILES: N1(CC(=O)N2CCNCC2)C(=O)CCC1=O.Cl
• Canonical SMILES: O=C(N1CCNCC1)CN1C(=O)CCC1=O.Cl
• InChI: InChI=1S/C10H15N3O3.ClH/c14-8-1-2-9(15)13(8)7-10(16)12-5-3-11-4-6-12;/h11H,1-7H2;1H
• InChIKey: UJEPDPVZFXSMRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-oxo-2-(piperazin-1-yl)ethyl]pyrrolidine-2,5-dione hydrochloride
• IUPAC Traditional name: 1-[2-oxo-2-(piperazin-1-yl)ethyl]pyrrolidine-2,5-dione hydrochloride
• Synonyms: 1-[2-oxo-2-(piperazin-1-yl)ethyl]pyrrolidine-2,5-dione hydrochloride

Database IDs

• MDL Number: MFCD12197257
• PubChem SID: 164316828
• PubChem CID: 45791656

CALCULATED PROPERTIES

• Acid pKa: 17.157867
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.462165
• LogD (pH = 7.4): -2.7481227
• Log P: -2.187331
• Molar Refractivity: 55.6337 cm^3
• Polarizability: 21.802687 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): -0.708

Product Information

• Purity: 95%