CAS 136765-30-5 Cocaethylene-[d3] - Isotope / BOC Sciences

General Information
Catalog: BLP-011496
CAS: 136765-30-5
Molecular Formula: C18H20D3NO4
Molecular Weight: 320.40

General Information

Catalog: BLP-011496

CAS: 136765-30-5

Molecular Formula: C18H20D3NO4

Molecular Weight: 320.40

Chemical Structure

Synonyms	Cocaethylene D3; 8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-(methyl-d3)-, ethyl ester, (1R,2R,3S,5S)-; Homococaine-d3; Ethyl benzoylecgonine-d3; Cocaethyline-d3; Ethylcocaine-d3; Benzoylethylecgonin-d3; Benzoylecgonine ethyl ester-D3
IUPAC Name	ethyl (1R,2R,3S,5S)-3-benzoyloxy-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
Related CAS	529-38-4 (unlabelled)
Isomeric SMILES	[2H]C([2H])([2H])N1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OCC
Canonical SMILES	CCOC(=O)C1C2CCC(N2C)CC1OC(=O)C3=CC=CC=C3
InChI	InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3/t13-,14+,15-,16+/m0/s1/i2D3
InChI Key	NMPOSNRHZIWLLL-UUFWDTOESA-N
Boiling Point	81-82°C
Purity	98%; 98% atom D
Density	0.782 g/cm3 at 20°C
Solubility	Soluble in Acetonitrile
Appearance	Liquid
Storage	Store at -20°C

Cocaethylene-[d3], a deuterated analog of cocaethylene, is a valuable asset in research settings for investigating the interactions and effects of this compound within biological systems. Here are key applications of Cocaethylene-[d3] presented with high perplexity and burstiness:

Pharmacokinetic Studies: Delving into pharmacokinetics, Cocaethylene-[d3] serves as a pivotal tool for examining the absorption, distribution, metabolism, and excretion of cocaethylene in the human body. By leveraging the deuterated form, researchers can meticulously track and differentiate it from endogenous compounds in mass spectrometry analysis. This approach yields pivotal insights into the behavior of cocaethylene under varied conditions, thus fostering a deeper understanding of its implications on human health.

Toxicology Research: In the realm of toxicology, Cocaethylene-[d3] takes the spotlight in exploring the adverse effects of cocaethylene, a byproduct stemming from the simultaneous intake of cocaine and alcohol. Scientists delve deep into the compound's interactions with cellular components and its involvement in potential toxicity scenarios. The data gathered from these studies plays a critical role in assessing the risks associated with concurrent drug consumption, shedding light on the complexities of substance-induced harm.

Neuroscience Studies: Spearheading advancements in neuroscience research, Cocaethylene-[d3] is utilized to probe its effects on the central nervous system. By unraveling its impact on neurotransmitter systems, researchers gain profound insights into how cocaethylene modulates neural communication and behavior. These discoveries hold promise in shaping future therapeutic strategies aimed at mitigating the adverse consequences of substance abuse, paving the way for targeted interventions.

Analytical Standards: Within the domain of analytical chemistry, Cocaethylene-[d3] functions as an internal standard for quantitatively analyzing cocaethylene levels in biological specimens. Its use ensures precision and reliability in measuring cocaethylene concentrations, particularly in forensic and clinical investigations. This application serves as a cornerstone in understanding the extent of cocaethylene exposure and its implications in the realm of substance use, guiding crucial decisions in investigative and healthcare settings.