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2-(3-(Methylthio)propyl)isoindoline-1,3-dione is a distinctive chemical compound characterized by an isoindoline-1,3-dione core and a 2-(3-(methylthio)propyl) side chain. The presence of the thioether functional group, the methylthio, attached to the propyl side chain, endows this molecule with unique chemical properties. It is widely recognized in the fields of organic synthesis and pharmaceutical research for its potential applications in creating new organic compounds and pharmaceuticals, as well as for its possible biological activities and therapeutic properties, positioning it as a significant player in drug discovery and development.

52096-79-4

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52096-79-4 Usage

Uses

Used in Organic Synthesis:
2-(3-(Methylthio)propyl)isoindoline-1,3-dione serves as a valuable intermediate in organic synthesis, leveraging its unique structure and functional groups to facilitate the creation of a variety of organic compounds. Its versatility in chemical reactions makes it a sought-after component in the synthesis of complex organic molecules.
Used in Pharmaceutical Research:
In the pharmaceutical industry, 2-(3-(Methylthio)propyl)isoindoline-1,3-dione is utilized for its potential medicinal applications. Its structure and functional groups are harnessed in the development of new drugs, particularly those targeting specific biological pathways or diseases. 2-(3-(Methylthio)propyl)isoindoline-1,3-dione's potential biological activities and therapeutic properties are under investigation to explore its efficacy in treating various health conditions.
Used in Drug Discovery and Development:
2-(3-(Methylthio)propyl)isoindoline-1,3-dione plays a crucial role in drug discovery and development due to its interesting chemical properties. Researchers are actively studying its interactions with biological systems to identify potential therapeutic applications. 2-(3-(Methylthio)propyl)isoindoline-1,3-dione's ability to be modified and incorporated into new molecular frameworks makes it a promising candidate for the creation of innovative pharmaceutical agents.

Check Digit Verification of cas no

The CAS Registry Mumber 52096-79-4 includes 8 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 5 digits, 5,2,0,9 and 6 respectively; the second part has 2 digits, 7 and 9 respectively.
Calculate Digit Verification of CAS Registry Number 52096-79:
(7*5)+(6*2)+(5*0)+(4*9)+(3*6)+(2*7)+(1*9)=124
124 % 10 = 4
So 52096-79-4 is a valid CAS Registry Number.

52096-79-4SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 17, 2017

Revision Date: Aug 17, 2017

1.Identification

1.1 GHS Product identifier

Product name 2-(3-methylsulfanylpropyl)isoindole-1,3-dione

1.2 Other means of identification

Product number -
Other names -

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
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More Details:52096-79-4 SDS

52096-79-4Relevant academic research and scientific papers

Method for preparing 3-methylthio propylamine

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Paragraph 0006; 0007; 0022; 0026; 0030; 0034, (2018/03/24)

The invention provides a preparation method of 3-methylthio propylamine. The method is characterized in that under the effects of microwaves and ultrasonic waves, flavoring essence of 3-methylthio propyl alcohol capable of being easily obtained in China is used as a starting raw material; the reaction time is short; the total yield is relatively high. Under the effects of microwaves and ultrasonicwaves, firstly, 3-methylthio propyl alcohol and thionyl chloride react for 20 to 60 min under the back flow condition to prepare 3-methylthio-1-chloropropane, and the yield is greater than 95 percent; then, at 80 to 90 DEG C, the 3-methylthio-1-chloropropane and phthalimide potassium react for 0.5 to 2.5h to prepare N-3-methylthio propyl phthalimide, and the yield is greater than 94 percent; finally, the N-3-methylthio propyl phthalimide and hydrazine hydrate perform backflow reaction in absolute ethyl alcohol for 20 to 60min to prepare the 3-methylthio propylamine, and the yield is greater than 85 percent.

Nucleoside analogs. 14. The synthesis and antitumor activity in mice of molecular combinations of 5-fluorouracil and N-(2-chloroethyl)-N-nitrosourea moieties separated by a three-carbon chain

McElhinney, R. Stanley,McCormick, Joan E.,Bibby, Mike C.,Double, John A.,Radacic, Marco,Dumont, Patrick

, p. 1408 - 1412 (2007/10/03)

5-Fluorouracil (5-FU) seco-nucleosides having as the "sugar" moiety a two-carbon (C2) side chain carrying a N-(2-chloroethyl)-N-nitrosourea group were designed as molecular combinations of antimetabolite and alkylating agent, but hydrolytic release of free 5-FU was not fast enough for significant contribution to the high activity they showed against colon and breast tumors in mice. In the present study of the synthesis of the more reactive C3 seco-nucleosides, it emerged that, of various groups attached to the aldehydic center in the precursor phthalimides, only the alkoxy/uracil-1-yl type was conveniently obtained by the standard method. The methylthio/uracil-1-yl analog required relatively large amounts of reagent methanethiol, and exploration of alternatives involving α-chlorination of alkyl methyl sulfide or Pummerer rearrangement of its S-oxide, or successive hydrolysis and methylation of isothiouronium bromide, gave disappointing yields. For successful preparation of the alkoxy/ uracil-3-yl compounds, the route used for C2 homologs required considerable experimental modification. In addition to these O,N- and S,N-acetals, some N,N-acetals bearing two 5-FU residues were prepared. The new drugs have been tested against a panel of experimental tumors in mice. Although it is evident from a parallel study that even these C8 seco-nucleosides release free 5-FU too slowly in vivo, several of them have shown impressive anticancer activity. Reviewing their performance in comparison with earlier molecular combinations, a short list of seven [B.4152 (6), B.4015 (5), B.4030 (10), B.3999 (4), B.3995 (2), B.4083 (3), and B.3996 (the N3-substituted analog of 1)] should be investigated further. This is particularly appropriate in light of the present understanding of the mode of action of chloroethylating agents. Following a prolonged period of clinical impatience with nitrosoureas because of limited selectivity of action, a new era is confidently anticipated as these powerful drugs are increasingly studied in combination with O6-benzylguanine and other more efficient inhibitors of repair enzymes like O6-alkylguanine-DNA-alkyltransferase now being developed.

BIOTRANSFORMATION OF ORGANIC SULFIDES. PART 7. FORMATION OF CHIRAL ISOTHIOCYANATO SULFOXIDES AND RELATED COMPOUNDS BY MICROBIAL BIOTRANSFORMATION

Holland, Herbert L.,Brown, Frances M.,Larsen, Brett G.,Zabic, Mirjana

, p. 1569 - 1574 (2007/10/02)

The fungi Helminthosporium species NRRL 4671 and Mortierella isabellina ATCC 42613 have been used for the biotransformation of a series of isothiocyanatoalkyl methyl sulfides and their synthetic precursors, ω-(methylthio)alkylphthalimides.H. species gave predominantly (S) sulfoxides in all cases; M. isabellina gave (R) isothiocyanatoalkyl methyl sulfoxides, but in the case of two ω-(methylthio)alkylphthalimides substantial conversion of sulfoxide to sulfone resulted in the isolation of the former with predominant (S) configuration.A correction is made of the previously reported configurations of two biotransformation products (Tetrahedron: Asymmetry, 1994, 5, 1129).

Synthesis of novel analogs of acetyl coenzyme A: Mimics of enzyme reaction intermediates

Martin, David P.,Bibart, Richard T.,Drueckhammer, Dale G.

, p. 4660 - 4668 (2007/10/02)

An improved method for the synthesis of analogs of coenzyme A (CoA) and its thioesters, which are modified in the thiol or thioester moiety, has been developed using a combination of chemical and enzymatic reactions. The enzymes catalyzing the last two steps of CoA biosynthesis were used to prepare a CoA analog (Ic) in which an amide bond is replaced by a thioester bond and the thiol group is replaced by a methyl group. Reaction of Ic with a primary amine in aqueous solution results in aminolysis of the thioester linkage to form the desired CoA analog. Reaction with different amines permits the introduction of a variety of functional groups in place of the normal thiol or thioester group. This methodology has been used in the synthesis of five new analogs of acetyl-CoA in which the thioester sulfur is replaced by a methylene group and the acetyl group is replaced by carboxylate (14a), nitro (14b), carboxamide (14c), methyl sulfoxide (14d), and methyl sulfone (14e) groups. 14a-c were designed to mimic the possible enolate or enol intermediate in the reaction of citrate synthase and related enzymes. 14a and 14c are potent inhibitors of citrate synthase, with K(i) values 1000- and 570-fold lower than the K(m) for acetyl-CoA, respectively. CD titrations indicate that 14a and 14c have low affinity for citrate synthase in the absence of oxaloacetate, consistent with their recognition as enol or enolate analogs. 14b is a poor inhibitor of citrate synthase, with affinity slightly lower than that for acetyl-CoA. These results are consistent with generation of the enol form of acetyl-CoA as the nucleophilic intermediate in the reaction of citrate synthase. 14d and 14e were designed to mimic the tetrahedral intermediate or transition state in the reaction of chloramphenicol acetyltransferase and related acetyl-CoA-dependent acetyltransferases. Both compounds are poor inhibitors of chloramphenicol acetyltransferase, with affinities slightly lower than that of acetyl-CoA, indicating that these compounds are not good mimics of the enzyme-bound tetrahedral intermediate or transition state.

Photochemistry of the Phthalimide System, 37. - Thiazacycloalkanols by Photocyclization of S-Substituted N-(Thioalkyl)phthalimides

Sato, Yasuhiko,Nakai, Hideo,Wada, Masao,Mizoguchi, Tomishige,Hatanaka, Yasumaru,et al.

, p. 1099 - 1118 (2007/10/02)

N-Substituted phthalimides (1,2) possessing a terminal thioether function in their side chain were irradiated with a high-pressure mercury lamp to give a variety of thiazacycloalkanol derivatives (3,7,9-13,16,17) with favored γ-, δ-, ε-, and ζ-hydrogen abstractions (Table 1), in moderate to fairly good yields.

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