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4-Benzylpiperazine-1-carboxylic Acid (tert-Butyl Ester-[d8])

General Information
Catalog: BLP-007793
CAS: 1216387-74-4
Molecular Formula: C16H16D8N2O2
Molecular Weight: 284.42
Chemical Structure
4-Benzylpiperazine-1-carboxylic Acid (tert-Butyl Ester-[d8])
Description 4-Benzylpiperazine-1-carboxylic Acid (tert-Butyl Ester-[d8]) is an isotope labelled intermediate in the synthesis of PAC-1-d8, a caspase 3 activator.
Synonyms 1-(tert-Butoxycarbonyl)-4-(phenylmethyl)piperazine-d8; 1-(tert-Butyloxycarbonyl)-4-benzylpiperazine-d8; 4-(Phenylmethyl)-1-piperazinecarboxylic Acid-d8 1,1-Dimethylethyl Ester
IUPAC Name tert-butyl 4-benzyl-2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate
Related CAS 57260-70-5 (unlabelled)
Canonical SMILES CC(C)(C)OC(=O)N1CCN(CC1)CC2=CC=CC=C2
InChI InChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)18-11-9-17(10-12-18)13-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3/i9D2,10D2,11D2,12D2
InChI Key GVHSMUYEAWMYLM-PMCMNDOISA-N
Boiling Point 362.5±35.0°C at 760 mmHg
Density 1.1±0.1 g/cm3
Solubility Soluble in Chloroform, DCM, Ethyl Acetate, Methanol

4-Benzylpiperazine-1-carboxylic Acid (tert-Butyl Ester-[d8]) is a chemically deuterated compound with diverse applications in research and development. Here are key applications of this compound, presented with high perplexity and burstiness:

Nuclear Magnetic Resonance (NMR) Studies: The deuterium labeling present in 4-Benzylpiperazine-1-carboxylic Acid (tert-Butyl Ester-[d8]) renders it a valuable asset for NMR investigations, particularly in elucidating molecular structures and dynamics. By substituting hydrogen atoms with deuterium, NMR signals attain a level of simplicity, thereby enhancing clarity and resolution. This enhancement allows for in-depth scrutiny of molecular interactions and conformations within intricate mixtures.

Pharmacokinetic Research: Deuterated compounds like 4-Benzylpiperazine-1-carboxylic Acid (tert-Butyl Ester-[d8]) play a pivotal role in pharmacokinetic inquiries aimed at unraveling drug metabolism and distribution patterns. Deuterium substitution can induce distinct metabolic stability and pathways compared to their non-deuterated counterparts. Researchers utilize such compounds to model and comprehend drug behavior within the biological milieu, contributing to the formulation of safer and more efficacious therapeutic approaches.

Stable Isotope Tracing: In the realm of stable isotope tracing experiments, 4-Benzylpiperazine-1-carboxylic Acid (tert-Butyl Ester-[d8]) emerges as a fundamental component for studying biochemical pathways in depth. By monitoring the integration and flow of deuterium-labeled compounds across metabolic networks, scientists attain profound insights into reaction mechanisms and metabolic fluxes. These investigations are instrumental in advancing our comprehension of complex biological processes and fueling improvements in metabolic engineering endeavors.

Material Sciences: Deuterated compounds such as 4-Benzylpiperazine-1-carboxylic Acid (tert-Butyl Ester-[d8]) are pivotal in material science explorations, where they aid in scrutinizing material properties and interactions at the molecular scale. The introduction of deuterium can induce alterations in vibrational modes, subsequently influencing physical characteristics like phase behavior and crystallinity. This capability assists researchers in crafting materials endowed with specific attributes tailored for diverse industrial applications.

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