ethyl 4-[1-oxo-1-(thiophen-2-yl)propan-2-yl]piperazine-1-carboxylate

• ChemBase ID: 42894
• Molecular Formular: C14H20N2O3S
• Molecular Mass: 296.3852
• Monoisotopic Mass: 296.11946351
• SMILES: C(=O)(c1sccc1)C(N1CCN(C(=O)OCC)CC1)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(C(=O)c1cccs1)C
• InChI: InChI=1S/C14H20N2O3S/c1-3-19-14(18)16-8-6-15(7-9-16)11(2)13(17)12-5-4-10-20-12/h4-5,10-11H,3,6-9H2,1-2H3
• InChIKey: ZZSWKOJDJUODCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[1-oxo-1-(thiophen-2-yl)propan-2-yl]piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[1-oxo-1-(thiophen-2-yl)propan-2-yl]piperazine-1-carboxylate
• Synonyms: ethyl 4-[1-methyl-2-oxo-2-(2-thienyl)ethyl]tetrahydro-1(2H)-pyrazinecarboxylate; Ethyl 4-[1-methyl-2-oxo-2-(2-thienyl)ethyl]-tetrahydro-1(2H)-pyrazinecarboxylate

Database IDs

• MDL Number: MFCD09972217
• PubChem SID: 162047657
• PubChem CID: 43811183

CALCULATED PROPERTIES

• Acid pKa: 16.265905
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8881178
• LogD (pH = 7.4): 1.9532535
• Log P: 1.9541504
• Molar Refractivity: 77.9671 cm^3
• Polarizability: 30.206955 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%