ethyl 2-oxo-2-(piperazin-1-yl)acetate hydrochloride

• ChemBase ID: 276098
• Molecular Formular: C8H15ClN2O3
• Molecular Mass: 222.6693
• Monoisotopic Mass: 222.07712003
• SMILES: C(=O)(N1CCNCC1)C(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)C(=O)N1CCNCC1.Cl
• InChI: InChI=1S/C8H14N2O3.ClH/c1-2-13-8(12)7(11)10-5-3-9-4-6-10;/h9H,2-6H2,1H3;1H
• InChIKey: PLWBWOUORMGVQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-oxo-2-(piperazin-1-yl)acetate hydrochloride
• IUPAC Traditional name: ethyl 2-oxo-2-(piperazin-1-yl)acetate hydrochloride
• Synonyms: ethyl 2-oxo-2-(piperazin-1-yl)acetate hydrochloride

Database IDs

• MDL Number: MFCD19382039
• PubChem SID: 164332008
• PubChem CID: 54594005

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6970055
• LogD (pH = 7.4): -0.98315996
• Log P: -0.42323506
• Molar Refractivity: 46.3273 cm^3
• Polarizability: 18.306417 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 0.676

Product Information

• Purity: 95%