Name: N-tert-Butoxycarbonyl-4-chloro-2-trifluoroacetylaniline-[13C6]
Brand: BOC Sciences
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General Information

Catalog: BLP-006529

Molecular Formula: C7[13C]6H13ClF3NO3

Molecular Weight: 329.65

Chemical Structure

Description	N-tert-Butoxycarbonyl-4-chloro-2-trifluoroacetylaniline-[13C6] is the labelled analogue of N-tert-Butoxycarbonyl-4-chloro-2-trifluoroacetylaniline, which is an intermediate in the synthesis of Efavirenz, a nonnucleoside HIV-1 reverse transcriptase inhibitor.
Synonyms	[U-Ring-13C6]-N-tert-Butoxycarbonyl-4-chloro-2-trifluoroacetylaniline; tert-Butyl (4-Chloro-2-(2,2,2-trifluoroacetyl)phenyl)carbamate-13C6; [4-Chloro-2-(trifluoroacetyl)phenyl]-carbamic Acid 1,1-Dimethylethyl Ester-13C6; [4-Chloro-2-(2,2,2-trifluoro-acetyl)-phenyl]-carbamic acid tert-butyl ester-13C6
IUPAC Name	tert-butyl N-[4-chloro-2-(2,2,2-trifluoroacetyl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]carbamate
Related CAS	201218-07-7 (unlabelled)
Canonical SMILES	CC(C)(C)OC(=O)NC1=C(C=C(C=C1)Cl)C(=O)C(F)(F)F
InChI	InChI=1S/C13H13ClF3NO3/c1-12(2,3)21-11(20)18-9-5-4-7(14)6-8(9)10(19)13(15,16)17/h4-6H,1-3H3,(H,18,20)/i4+1,5+1,6+1,7+1,8+1,9+1
InChI Key	WYMLOCHHKMMBLA-VFESMUGCSA-N
Purity	98%

N-tert-Butoxycarbonyl-4-chloro-2-trifluoroacetylaniline-[13C6] is a labeled chemical compound used in various scientific research applications, particularly in the field of analytical chemistry and pharmacokinetics. Here are some key applications of N-tert-Butoxycarbonyl-4-chloro-2-trifluoroacetylaniline-[13C6]:

Stable Isotope Labeling: This compound is used in stable isotope labeling studies, which are crucial for quantifying and tracing molecules in complex biological systems. By incorporating [13C6] labels, researchers can distinguish and analyze metabolic pathways with high precision. This aids in understanding metabolic processes and evaluating drug metabolism and distribution in vivo.

Pharmacokinetic Studies: In drug development, this labeled compound plays a vital role in pharmacokinetic studies. It helps scientists track the absorption, distribution, metabolism, and excretion (ADME) of drug candidates in the body. The incorporation of stable isotopes allows for precise quantification and elucidation of drug dynamics, ultimately aiding in dose optimization and safety assessment.

Analytical Method Development: N-tert-Butoxycarbonyl-4-chloro-2-trifluoroacetylaniline-[13C6] is instrumental in the development and validation of analytical methods such as mass spectrometry and nuclear magnetic resonance (NMR) spectroscopy. These methods are used to measure concentrations and identify chemical structures in complex matrices. The use of labeled compounds enhances detection sensitivity and quantification accuracy.

Environmental Chemistry: In environmental studies, this compound is used as a tracer to monitor environmental pollutants and their degradation or transformation. By analyzing the labeled compound's fate and behavior in different environmental compartments, researchers can assess the impact and persistence of contaminants. This contributes to understanding environmental processes and developing strategies for pollution mitigation.