ethyl 4-(4-bromophenyl)piperazine-1-carboxylate

• ChemBase ID: 291032
• Molecular Formular: C13H17BrN2O2
• Molecular Mass: 313.19028
• Monoisotopic Mass: 312.04733979
• SMILES: O=C(N1CCN(c2ccc(Br)cc2)CC1)OCC
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1ccc(cc1)Br
• InChI: InChI=1S/C13H17BrN2O2/c1-2-18-13(17)16-9-7-15(8-10-16)12-5-3-11(14)4-6-12/h3-6H,2,7-10H2,1H3
• InChIKey: XSUYOZYMCAGVLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(4-bromophenyl)piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(4-bromophenyl)piperazine-1-carboxylate
• Synonyms: Ethyl 4-(4-bromophenyl)piperazine-1-carboxylate

Database IDs

• CAS Number: 1226808-66-7
• PubChem SID: 180676563
• PubChem CID: 53216210

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8989573
• LogD (pH = 7.4): 2.9001403
• Log P: 2.9001553
• Molar Refractivity: 74.8029 cm^3
• Polarizability: 28.355375 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%