ethyl 2-(3-oxopiperazin-2-yl)acetate

• ChemBase ID: 11266
• Molecular Formular: C8H14N2O3
• Molecular Mass: 186.20836
• Monoisotopic Mass: 186.10044232
• SMILES: C1(=O)C(CC(=O)OCC)NCCN1
• Canonical SMILES: CCOC(=O)CC1NCCNC1=O
• InChI: InChI=1S/C8H14N2O3/c1-2-13-7(11)5-6-8(12)10-4-3-9-6/h6,9H,2-5H2,1H3,(H,10,12)
• InChIKey: HNYRNJAZRKCHSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-oxopiperazin-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(3-oxopiperazin-2-yl)acetate
• Synonyms: Ethyl 2-(3-oxo-2-piperazinyl)acetate; Ethyl 3-oxopiperazin-2-ylacetate

Database IDs

• CAS Number: 33422-35-4
• MDL Number: MFCD00052897
• PubChem SID: 160974573
• PubChem CID: 544550

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): -1.7400013
• LogD (pH = 7.4): -1.0614829
• Log P: -1.0400323
• Molar Refractivity: 45.5749 cm^3
• Polarizability: 18.306417 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.069325
• H Acceptors: 3

PROPERTIES

Physical Property

• Melting Point: 110 - 111 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 97%