ethyl 4-[2-(3-chlorophenyl)-2-oxoethyl]piperazine-1-carboxylate

• ChemBase ID: 43512
• Molecular Formular: C15H19ClN2O3
• Molecular Mass: 310.77596
• Monoisotopic Mass: 310.10842016
• SMILES: N1(C(=O)OCC)CCN(CC(=O)c2cc(Cl)ccc2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)CC(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C15H19ClN2O3/c1-2-21-15(20)18-8-6-17(7-9-18)11-14(19)12-4-3-5-13(16)10-12/h3-5,10H,2,6-9,11H2,1H3
• InChIKey: NPTVCDHDIDSERR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[2-(3-chlorophenyl)-2-oxoethyl]piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[2-(3-chlorophenyl)-2-oxoethyl]piperazine-1-carboxylate
• Synonyms: Ethyl 4-[2-(3-chlorophenyl)-2-oxoethyl]piperazine-1-carboxylate; Ethyl 4-[2-(3-chlorophenyl)-2-oxoethyl]tetrahydro-1(2H)-pyrazinecarboxylate

Database IDs

• MDL Number: MFCD08444029
• PubChem SID: 162048275
• PubChem CID: 10870633

CALCULATED PROPERTIES

• Acid pKa: 16.87725
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0653503
• LogD (pH = 7.4): 2.0764067
• Log P: 2.0765495
• Molar Refractivity: 81.3881 cm^3
• Polarizability: 31.555563 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-82°C

Safety Information

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

Product Information

• Purity: >95%