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

• ChemBase ID: 163021
• 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]piperazin-1-yl}benzoate
• IUPAC Traditional name: ethyl 4-{4-[(2-bromophenyl)methyl]piperazin-1-yl}benzoate
• Synonyms: Ethyl 4-(4-(2-Bromobenzyl)piperazin-1-yl)benzoate; 4-[4-[(2-Bromophenyl)methyl]-1-piperazinyl]benzoic Acid Ethyl Ester; 4-[4-(2-Bromobenzyl)-1-piperazinyl]benzoic acid ethyl ester; Ethyl 4-[4-(2-bromobenzyl)-1-piperazinyl]benzoate; 4-[4-(2-溴苄基)-1-哌嗪]苯甲酸乙酯

Database IDs

• CAS Number: 926934-01-2
• MDL Number: MFCD16251268
• PubChem SID: 162257156
• PubChem CID: 16109102

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: 40.022373 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Methanol
• Apperance: Light Brown Solid

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - B686530

Intermediate in the production of ABT 737

REFERENCES

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