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3,6-Dichloro-2-hydroxybenzoic acid-(phenyl-[13C6])

General Information
Catalog: BLP-005721
CAS: 1173019-34-5
Molecular Formula: [13C]6CH4Cl2O3
Molecular Weight: 212.97
Chemical Structure
3,6-Dichloro-2-hydroxybenzoic acid-(phenyl-[13C6])
Description 3,6-Dichloro-2-hydroxybenzoic acid-(phenyl-[13C6]) is an isotope analogue of 3,6-Dichloro-2-hydroxybenzoic acid. 3,6-Dichloro-2-hydroxybenzoic acid can be used as intermediate for synthesis of active chemicals.
Synonyms 3,6-Dichlorosalicylic acid-(ring-13C6)
IUPAC Name 2,5-dichloro-6-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
Related CAS 3401-80-7 (unlabelled)
Isomeric SMILES [13CH]1=[13CH][13C](=[13C]([13C](=[13C]1Cl)C(=O)O)O)Cl
Canonical SMILES C1=CC(=C(C(=C1Cl)C(=O)O)O)Cl
InChI InChI=1S/C7H4Cl2O3/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2,10H,(H,11,12)/i1+1,2+1,3+1,4+1,5+1,6+1
InChI Key FKIKPQHMWFZFEB-IDEBNGHGSA-N
Purity 98% by CP; 99% atom 13C
Appearance Solid
Storage Store at -20°C

3,6-Dichloro-2-hydroxybenzoic acid-(phenyl-[13C6]) is a labeled compound widely employed in research applications for its distinctive stable isotopic signature. Here are key applications of 3,6-Dichloro-2-hydroxybenzoic acid-(phenyl-[13C6]) presented with a high degree of perplexity and burstiness:

Stable Isotope Tracing: A vital asset in stable isotope tracing experiments, this compound plays a crucial role in metabolic flux analysis. By integrating the [13C6] labeled phenyl group, researchers can meticulously track the metamorphosis of benzoic acid derivatives along intricate metabolic pathways within biological systems. This innovative technique enables the quantification of fluxes through diverse pathways, furnishing profound insights into the orchestration of cellular metabolism and its intricate regulation.

NMR Spectroscopy: Delving into the realm of molecular structures and interactions, 3,6-Dichloro-2-hydroxybenzoic acid-(phenyl-[13C6]) finds its niche in nuclear magnetic resonance (NMR) spectroscopy studies. The inclusion of the 13C label heightens sensitivity and specificity in detecting carbon-containing functional groups, facilitating researchers in unraveling the conformational intricacies, dynamism, and interactions of molecules in complex mixtures. This technological advancement propels the fields of structural biology and medicinal chemistry forward, shedding light on the underlying molecular mysteries.

Drug Metabolism Studies: In the realm of pharmaceutical research, the labeled compound serves as a pivotal tool in unraveling the complexities of drug metabolism and pharmacokinetics. By tracing the 13C label, scientists embark on a journey to dissect how benzoic acid derivatives undergo metabolic transformations, discern metabolic pathways, and unveil the destiny of these compounds within the human body. This indispensable information plays a pivotal role in drug development, ensuring the efficacy and safety of therapeutic applications through a comprehensive understanding of drug metabolism dynamics.

Environmental Chemistry: Witnessing applications beyond the laboratory, this compound assumes relevance in environmental chemistry, contributing to the investigation of chlorinated organic compound degradation and distribution. Leveraging the [13C6] label, researchers embark on a quest to trace and quantify the transformation products and environmental fate of 36-dichloro-2-hydroxybenzoic acid. Such studies play a pivotal role in enhancing our comprehension of pollutant behavior and laying the groundwork for the formulation of effective strategies for environmental remediation, underscoring the compound's versatility and impact across diverse scientific domains.

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