ethyl 4-{4-[(2-bromophenyl)methyl](2H8)piperazin-1-yl}benzoate

• ChemBase ID: 163022
• Molecular Formular: C20H23BrN2O2
• Molecular Mass: 403.31282
• Monoisotopic Mass: 402.09428999
• SMILES: c1c(ccc(c1)N1CCN(CC1)Cc1ccccc1Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1CCN(CC1)Cc1ccccc1Br
• InChI: InChI=1S/C20H23BrN2O2/c1-2-25-20(24)16-7-9-18(10-8-16)23-13-11-22(12-14-23)15-17-5-3-4-6-19(17)21/h3-10H,2,11-15H2,1H3
• InChIKey: QCFBDQSHLKFOGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{4-[(2-bromophenyl)methyl](^2H₈)piperazin-1-yl}benzoate
• IUPAC Traditional name: ethyl 4-{4-[(2-bromophenyl)methyl](^2H₈)piperazin-1-yl}benzoate
• Synonyms: Ethyl 4-(4-(2-Bromobenzyl)piperazin-1-yl)benzoate-d8; 4-[4-[(2-Bromophenyl)methyl]-1-piperazinyl]benzoic Acid Ethyl Ester-d8

Database IDs

• PubChem SID: 162257157
• PubChem CID: 71314273

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4697556
• LogD (pH = 7.4): 4.685971
• Log P: 4.78192
• Molar Refractivity: 105.546 cm^3
• Polarizability: 40.023624 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; DMSO; Ethyl Acetate; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B686532

Intermediate in the production of labelled ABT 737

REFERENCES

• Bruncko, M., et al.: J. Med. Chem., 50, 641 (2007)