3386-42-3 Usage
Description
2,5-Dichlorophenyl isothiocyanate, also known as 1,4-dichloro-2-isothiocyanatobenzene, is an isothiocyanate derivative characterized by the presence of two chlorine atoms at the 2nd and 5th positions on a benzene ring, with an isothiocyanate group attached to the 1st position. 2,5-DICHLOROPHENYL ISOTHIOCYANATE exhibits unique chemical properties due to its molecular structure, including a reported enthalpy of vaporization of 47.433 kJ/mol at its boiling point (536.82K).
Uses
Used in Chemical Synthesis:
2,5-Dichlorophenyl isothiocyanate is used as a key intermediate in the synthesis of various organic compounds, particularly those with pharmaceutical or agrochemical applications. Its unique structure allows for the formation of diverse chemical products through reactions such as nucleophilic substitution, addition, or rearrangement.
Used in Pharmaceutical Industry:
In the pharmaceutical industry, 2,5-dichlorophenyl isothiocyanate serves as a building block for the development of new drugs. Its reactivity and structural features make it suitable for the creation of novel therapeutic agents, potentially targeting a range of diseases and conditions.
Used in Agrochemical Industry:
2,5-Dichlorophenyl isothiocyanate is also utilized in the agrochemical sector for the production of pesticides and herbicides. Its chemical properties enable the design of effective compounds that can protect crops from pests and enhance agricultural productivity.
Used in Research and Development:
2,5-DICHLOROPHENYL ISOTHIOCYANATE is employed in research laboratories for studying the properties and reactions of isothiocyanate derivatives. It can be used to investigate new reaction mechanisms, develop green chemistry processes, and explore the potential of isothiocyanate chemistry in various applications.
Check Digit Verification of cas no
The CAS Registry Mumber 3386-42-3 includes 7 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 4 digits, 3,3,8 and 6 respectively; the second part has 2 digits, 4 and 2 respectively.
Calculate Digit Verification of CAS Registry Number 3386-42:
(6*3)+(5*3)+(4*8)+(3*6)+(2*4)+(1*2)=93
93 % 10 = 3
So 3386-42-3 is a valid CAS Registry Number.
InChI:InChI=1/C7H3Cl2NS/c8-5-1-2-6(9)7(3-5)10-4-11/h1-3H
3386-42-3Relevant articles and documents
Structural optimization and structure-activity relationships of N 2-(4-(4-methylpiperazin-1-yl)phenyl)- N 8-phenyl-9 H -purine-2,8-diamine derivatives, a new class of reversible kinase inhibitors targeting both EGFR-activating and resistance mutations
Yang, Jiao,Wang, Li-Jiao,Liu, Jing-Jing,Zhong, Lei,Zheng, Ren-Lin,Xu, Yong,Ji, Pan,Zhang, Chun-Hui,Wang, Wen-Jing,Lin, Xing-Dong,Li, Lin-Li,Wei, Yu-Quan,Yang, Sheng-Yong
, p. 10685 - 10699 (2013/02/22)
This paper describe the structural optimization of a hit compound, N 2-(4-(4-methylpiperazin-1-yl)phenyl)-N8-phenyl-9H-purine- 2,8-diamine (1), which is a reversible kinase inhibitor targeting both EGFR-activating and drug-resistance (T790M) mutations but has poor binding affinity. Structure-activity relationship studies led to the identification of 9-cyclopentyl-N2-(4-(4-methylpiperazin-1-yl)phenyl)-N 8-phenyl-9H-purine-2,8-diamine (9e) that exhibits significant in vitro antitumor potency against the non-small-cell lung cancer (NSCLC) cell lines HCC827 and H1975, which harbor EGFR-activating and drug-resistance mutations, respectively. Compound 9e was further assessed for potency and selectivity in enzymatic assays and in vivo anti-NSCLC studies. The results indicated that compound 9e is a highly potent kinase inhibitor against both EGFR-activating and resistance mutations and has good kinase spectrum selectivity across the kinome. In vivo, oral administration of compound 9e at a dose of 5 mg/kg caused rapid and complete tumor regression in a HCC827 xenograft model, and an oral dose of 50 mg/kg initiated a considerable antitumor effect in an H1975 xenograft model.
