ethyl 4-[4-(methoxycarbonyl)phenyl]piperazine-1-carboxylate

• ChemBase ID: 43521
• Molecular Formular: C15H20N2O4
• Molecular Mass: 292.3303
• Monoisotopic Mass: 292.14230713
• SMILES: N1(C(=O)OCC)CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C15H20N2O4/c1-3-21-15(19)17-10-8-16(9-11-17)13-6-4-12(5-7-13)14(18)20-2/h4-7H,3,8-11H2,1-2H3
• InChIKey: RYIWQNMEHWPHSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 924869-10-3
• MDL Number: MFCD08689682
• PubChem SID: 162048284
• PubChem CID: 18526122

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.134848
• LogD (pH = 7.4): 2.1348794
• Log P: 2.1348796
• Molar Refractivity: 79.2054 cm^3
• Polarizability: 29.987772 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111 °C; 109-111°C

Safety Information

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

Product Information

• Purity: >95%