Category: 54329-54-3

Wen, Yabin; Amos, Ruth I. J.; Talebi, Mohammad; Szucs, Roman; Dolan, John W.; Pohl, Christopher A.; Haddad, Paul R. published their research in Analytical Chemistry (Washington, DC, United States) on August 7 ,2018. The article was titled 《Retention Index Prediction Using Quantitative Structure-Retention Relationships for Improving Structure Identification in Nontargeted Metabolomics》.Recommanded Product: 2-Methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid The article contains the following contents:

Structure identification in nontargeted metabolomics based on liquid-chromatog. coupled to mass spectrometry (LC-MS) remains a significant challenge. Quant. structure-retention relation (QSRR) modeling is a technique capable of accelerating the structure identification of metabolites by predicting their retention, allowing false positives to be eliminated during the interpretation of metabolomics data. 191 Compounds were grouped according to mol. weight and a QSRR study was carried out on the 34 resulting groups to eliminate false positives. Partial least squares (PLS) regression combined with a Genetic algorithm (GA) was applied to construct the linear QSRR models based on a variety of VolSurf+ mol. descriptors. A novel dual-filtering approach, which combines Tanimoto similarity (TS) searching as the primary filter and retention index (RI) similarity clustering as the secondary filter, was used to select compounds in training sets to derive the QSRR models yielding R2 of 0.8512 and an average root mean square error in prediction (RMSEP) of 8.45%. With a retention index filter expressed as ±2 standard deviations (SD) of the error, representative compounds were predicted with >91% accuracy, and for 53% of the groups (18/34), at least one false pos. compound could be eliminated. The proposed strategy can thus narrow down the number of false positives to be assessed in nontargeted metabolomics. In the experiment, the researchers used many compounds, for example, 2-Methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid(cas: 54329-54-3Recommanded Product: 2-Methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid)

2-Methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid(cas: 54329-54-3) belongs to tetrahydroisoquinoline. Tetrahydroisoquinoline Reactions: As a secondary amine, tetrahydroisoquinoline has weakly basic properties and forms salts with strong acids.Recommanded Product: 2-Methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid It can be dehydrogenated to give isoquinoline and hydrogenated to decahydroisoquinoline. Like other secondary amines, tetrahydroisoquinoline can be oxidized to the corresponding nitrone using hydrogen peroxide, catalyzed by selenium dioxide.

Referemce:
Tetrahydroisoquinoline – Wikipedia,
1,2,3,4-Tetrahydroisoquinoline | C9H11N – PubChem

In 1968,Chemical & Pharmaceutical Bulletin included an article by Tachibana, Shinro; Matsuo, Hisayuki; Yamada, Shunichi. SDS of cas: 54329-54-3. The article was titled 《Chemistry of amino acids. IV. Decarboxylation of 1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid and its derivatives》. The information in the text is summarized as follows:

Decarboxylation of 1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid derivatives, I, II, III, IV and IV.HCl, in acetophenone and BzH solvents, was examined In the case of IV.HCl, 4-substituted isoquinoline derivatives were formed in moderate yield according to the solvent used. 25 references. After reading the article, we found that the author used 2-Methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid(cas: 54329-54-3SDS of cas: 54329-54-3)

2-Methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid(cas: 54329-54-3) belongs to tetrahydroisoquinoline. Tetrahydroisoquinoline Reactions: As a secondary amine, tetrahydroisoquinoline has weakly basic properties and forms salts with strong acids.SDS of cas: 54329-54-3 It can be dehydrogenated to give isoquinoline and hydrogenated to decahydroisoquinoline. Like other secondary amines, tetrahydroisoquinoline can be oxidized to the corresponding nitrone using hydrogen peroxide, catalyzed by selenium dioxide.

Referemce:
Tetrahydroisoquinoline – Wikipedia,
1,2,3,4-Tetrahydroisoquinoline | C9H11N – PubChem

Safety of 2-Methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acidOn June 12, 2014, Kathman, Stefan G.; Xu, Ziyang; Statsyuk, Alexander V. published an article in Journal of Medicinal Chemistry. The article was 《A Fragment-Based Method to Discover Irreversible Covalent Inhibitors of Cysteine Proteases》. The article mentions the following:

A novel fragment-based drug discovery approach is reported which irreversibly tethers drug-like fragments to catalytic cysteines. Acrylamides, acylaminoacrylates, vinylsulfonamides, and acylaminopropenyl sulfones were prepared and the dependence of their rates of reaction with N-acetylcysteine Me ester on their structure was determined; of the compounds tested, the rate of Michael addition of N-acetylcysteine Me ester to acylaminoacrylates depended least on the acyl moiety. A library of 100 fragment-substituted acylaminoacrylates was prepared; addition of subsets of the library to papain followed by mass spectrometric anal. identified three acylaminoacrylates which selectively reacted with the cysteine protease papain. The kinetics of the inhibition of papain by the acylaminoacrylates, the effect of known inhibitors of papain on its inhibition by the acylaminoacrylates, and the lack of inhibition of other cysteine proteases (human rhinovirus 3C protease, the catalytic domain of the deubiquitinase USP08, and the E2 ubiquitin-conjugating enzyme UbcH7) by the acylaminoacrylates supported their identification as selective and irreversible papain inhibitors. In the experiment, the researchers used 2-Methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid(cas: 54329-54-3Safety of 2-Methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid)

2-Methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid(cas: 54329-54-3) belongs to tetrahydroisoquinoline. Tetrahydroisoquinoline Reactions: As a secondary amine, tetrahydroisoquinoline has weakly basic properties and forms salts with strong acids.Safety of 2-Methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid It can be dehydrogenated to give isoquinoline and hydrogenated to decahydroisoquinoline. Like other secondary amines, tetrahydroisoquinoline can be oxidized to the corresponding nitrone using hydrogen peroxide, catalyzed by selenium dioxide.

Referemce:
Tetrahydroisoquinoline – Wikipedia,
1,2,3,4-Tetrahydroisoquinoline | C9H11N – PubChem