108561-00-8

Usage

Uses

Used in Chemical Research:
P-Cresol-d3 (Methyl-d3) is used as a labeled compound for tracing and identifying p-cresol and its related compounds in chemical research. Its deuterated form provides a distinct signature in mass spectrometry, facilitating the accurate quantification and identification of target molecules.
Used in Environmental Studies:
In environmental studies, P-Cresol-d3 (Methyl-d3) serves as a tracer to monitor the presence and behavior of p-cresol in various ecosystems. The use of this deuterated compound allows for the differentiation between naturally occurring p-cresol and that which may be introduced through human activities or other sources.
Used in Biological Studies:
P-Cresol-d3 (Methyl-d3) is utilized as a tracer in biological studies to investigate the metabolism and excretion of p-cresol in living organisms. Its incorporation into biological systems aids researchers in understanding the compound's impact on health and its role in various physiological processes.
Used in Mass Spectrometry:
P-Cresol-d3 (Methyl-d3) is employed in mass spectrometry as an internal standard for the precise measurement of p-cresol concentrations. The presence of deuterium isotopes in its structure provides a stable and easily distinguishable reference point, improving the accuracy and reliability of analytical results.
Used in Pharmaceutical Development:
In the pharmaceutical industry, P-Cresol-d3 (Methyl-d3) may be used as a reference compound in the development of drugs targeting p-cresol metabolism or its associated pathways. Its unique properties can help in assessing the efficacy of new drug candidates and optimizing their pharmacological profiles.

Upstream product

• 1124-18-1 toluene-d3 
• 767-00-0 4-cyanophenol 
• 106-44-5 p-cresol 
• 14202-49-4 p-methoxytoluene-α,α,α-d3 
• 104-93-8 p-methylanizole 
• 114618-96-1 acetic acid-(4-trideuteriomethyl-phenyl ester) 

Downstream Products

• 14202-49-4 p-methoxytoluene-α,α,α-d3 

Relevant academic research and scientific papers

Method for catalytic conversion of cyano group into deuterated methyl, prepared aromatic deuterated methyl compound and application of compound

The invention provides a method for catalytic conversion of a cyano group into deuterated methyl, a prepared aromatic deuterated methyl compound and an application of the compound. The method comprises the steps as follows: an aromatic cyano compound reacts to produce the aromatic deuterated methyl compound under the action of a metal catalyst with deuterium gas serving as a deuterium source. The cyano group is directly catalyzed into deuterated methyl with the deuterium gas serving as the deuterium source, the operation is simple, the raw material is cheap and easy to obtain, the reaction yield is high, the product deuteration rate is high, and the method can be applied to mass production. The prepared aromatic deuterated methyl compound can be used as a deuterated medicine or can be used for preparation of a deuterated medicine or deuterated medicine composition, and the pharmacokinetics, pharmacodynamics or metabolism toxicity of the medicine can be reduced while the medicine molecular activity is kept unchanged basically.

DEUTERATED BENZOPYRAN COMPOUND AND APPLICATION THEREOF

features as shown in Formula (I), or pharmaceutically acceptable salts or stereoisomers thereof, or prodrug molecules thereof. With excellent anti-inflammatory and analgesic effects and the capability to inhibit growth of tumor cells, such compounds are novel COX-2 selective inhibitors. The compounds and pharmaceutically acceptable salts thereof disclosed by the present application can be applied in preparing anti-inflammatory and analgesic drugs and drugs for treating or preventing tumors.

Deuterated Benzopyran Compounds and Application Thereof

The present invention discloses deuterated benzopyran compounds having structure features as shown in Formula (I), or pharmaceutically acceptable salts or stereoisomers thereof, or prodrug molecules thereof. With excellent anti-inflammatory and analgesic effects and the capability to inhibit growth of tumor cells, such compounds are novel COX-2 selective inhibitors. The compounds and pharmaceutically acceptable salts thereof disclosed by the present application can be applied in preparing anti-inflammatory and analgesic drugs and drugs for treating or preventing tumors.

Synthesis of deuterated benzopyran derivatives as selective COX-2 inhibitors with improved pharmacokinetic properties

We designed a series of specifically deuterated benzopyran analogues as new COX-2 inhibitors with the aim of improving their pharmacokinetic properties. As expected, the deuterated compounds retained potency and selectivity for COX-2. The new molecules possess improved pharmacokinetic profiles in rats compared to their nondeuterated congeners. Most importantly, the new compounds showed pharmacodynamic efficacy in several murine models of inflammation and pain. The benzopyran derivatives were separated into their enantiomers, and the activity was found to reside with the S-isomers. To streamline the synthesis of the desired S-isomers, an organocatalytic asymmetric domino oxa-Michael/aldol condensation reaction was developed for their preparation.

Active site dynamics of toluene hydroxylation by cytochrome P-450

Rat liver cytochrome P-450 hydroxylates toluene to benzyl alcohol plus o-, m-, and p-cresol. Deuterated toluenes (C6D5CH3, C6D5CD3, PhCD(n)H(3-n)) were incubated under saturating conditions