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88576-93-6 Usage

General Description

(S)-methyl 2-isothiocyanato-3-phenylpropanoate is a chemical compound with a molecular formula of C11H11NO2S. It is commonly used in organic synthesis and pharmaceutical research. The compound has an isothiocyanate functional group, which is known for its biological activities and has been studied for its potential medicinal properties, including anticancer and antibacterial effects. (S)-methyl 2-isothiocyanato-3-phenylpropanoate is also a useful reagent in the preparation of various organic compounds and has been investigated for its potential applications in drug development. Due to its versatile properties and potential biological activities, this compound continues to be of interest in the field of medicinal and pharmaceutical chemistry.

Check Digit Verification of cas no

The CAS Registry Mumber 88576-93-6 includes 8 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 5 digits, 8,8,5,7 and 6 respectively; the second part has 2 digits, 9 and 3 respectively.
Calculate Digit Verification of CAS Registry Number 88576-93:
196 % 10 = 6
So 88576-93-6 is a valid CAS Registry Number.



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

Version: 1.0

Creation Date: Aug 14, 2017

Revision Date: Aug 14, 2017


1.1 GHS Product identifier

Product name Benzenepropanoic acid, α-isothiocyanato-, methyl ester, (αS)-

1.2 Other means of identification

Product number -

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 -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:88576-93-6 SDS

88576-93-6Relevant articles and documents

Synthesis of isothiocyanates using DMT/NMM/TsO? as a new desulfurization reagent

Janczewski, ?ukasz,Kolesińska, Beata,Kr?giel, Dorota

, (2021/05/29)

Thirty-three alkyl and aryl isothiocyanates, as well as isothiocyanate derivatives from esters of coded amino acids and from esters of unnatural amino acids (6-aminocaproic, 4-(aminomethyl)benzoic, and tranexamic acids), were synthesized with satisfactory or very good yields (25–97%). Synthesis was performed in a “one-pot”, two-step procedure, in the presence of organic base (Et3 N, DBU or NMM), and carbon disulfide via dithiocarbamates, with 4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholinium toluene-4-sulfonate (DMT/NMM/TsO? ) as a desulfurization reagent. For the synthesis of aliphatic and aromatic isothiocyanates, reactions were carried out in a microwave reactor, and selected alkyl isothiocyanates were also synthesized in aqueous medium with high yields (72–96%). Isothiocyanate derivatives of L-and D-amino acid methyl esters were synthesized, under conditions without microwave radiation assistance, with low racemization (er 99 > 1), and their absolute configuration was confirmed by circular dichroism. Isothiocyanate derivatives of natural and unnatural amino acids were evaluated for antibacterial activity on E. coli and S. aureus bacterial strains, where the most active was ITC 9e.

Synthesis, in-vitro antiprotozoal activity and molecular docking study of isothiocyanate derivatives

Al-Harrasi, Ahmed,Babanezhad Harikandei, Kosar,Bararjanian, Morteza,Ebrahimi, Samad Nejad,Kaiser, Marcel,Salehi, Peyman

, (2019/12/09)

Novel isothiocyanate derivatives were synthesized starting from noscapine, bile acids, amino acids, and some aromatic compounds. Antiparasitic activities of the synthesized derivatives were tested against four unicellular protozoa, i.e., Trypanosoma brucei rhodesiense, T. cruzi, Leishmania donovani, and Plasmodium falciparum. Interestingly, seven isothiocyanate analogues displayed promising antiparasitic activity against Leishmania donovani with IC50 values between 0.4 and 1.0 μM and selectivity index (SI) ranged from 7.8 to 18.4, comparable to the standard drug miltefosine (IC50 = 0.7 μM). Compound 7h demonstrated the best antileishmanial activity with an IC50 value of 0.4 μM. Seven products exhibited inhibition activity against T. brucei rhodesiense with IC50s below 2.0 μM and SI between 2.7 and 29.3. Four primary amine derivatives of noscapine and five isothiocyanate derivatives exhibited antiplasmodial activity with IC50s in the range of 1.1–2.7 μM and SI values between 1.1 and 14.5. The isothiocyanate derivative 7c showed against T. cruzi with an IC50 value of 1.9 μM and SI 4. Molecular docking and ADMET studies were performed to investigate the interaction between active ligands and T. brucei trypanothione reductase active site. The docking studies showed significant binding affinity of noscapine derivatives to enzyme active site and good compatibility with experimental data.

T3P - A Benign Desulfurating Reagent in the Synthesis of Isothiocyanates

Janczewski, ?ukasz,Gajda, Anna,Frankowski, Sebastian,Goszczyński, Tomasz M.,Gajda, Tadeusz

, p. 1141 - 1151 (2017/12/06)

A number of alkyl, aryl and bifunctional isothiocyanates are obtained in moderate to high yields (41-94%) in a two-step, one-pot reaction of the parent primary amines or their salts with carbon disulfide, followed by reaction of the thus formed dithiocarbamates with T3P (propane phosphonic acid anhydride) as a new and efficient desulfurating agent.

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