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

• ChemBase ID: 21553
• Molecular Formular: C14H18N2O4
• Molecular Mass: 278.30372
• Monoisotopic Mass: 278.12665707
• SMILES: C1(=O)C(CC(=O)OCCOc2ccccc2)NCCN1
• Canonical SMILES: O=C(CC1NCCNC1=O)OCCOc1ccccc1
• InChI: InChI=1S/C14H18N2O4/c17-13(10-12-14(18)16-7-6-15-12)20-9-8-19-11-4-2-1-3-5-11/h1-5,12,15H,6-10H2,(H,16,18)
• InChIKey: UPCDESJZONPELN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxyethyl 2-(3-oxopiperazin-2-yl)acetate
• IUPAC Traditional name: 2-phenoxyethyl 2-(3-oxopiperazin-2-yl)acetate
• Synonyms: 2-Phenoxyethyl 2-(3-oxo-2-piperazinyl)acetate

Database IDs

• MDL Number: MFCD05666736
• PubChem SID: 160984860
• PubChem CID: 4777817

CALCULATED PROPERTIES

• Acid pKa: 13.625851
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4527602
• LogD (pH = 7.4): 0.22575165
• Log P: 0.24720934
• Molar Refractivity: 71.3785 cm^3
• Polarizability: 28.542862 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false