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5-(CHLOROMETHYL)-3-(4-CHLOROPHENYL)ISOXAZOLE is a chemical compound with the molecular formula C9H6Cl2NO, belonging to the class of isoxazole derivatives. It features a chloromethyl group and a 4-chlorophenyl group, and is recognized for its potential applications in various fields due to its pharmacological activities, including anti-inflammatory, analgesic, and anticancer properties. Its unique chemical structure and properties render it a valuable asset for researchers in medicinal chemistry and drug design.

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  • 5301-02-0 Structure
  • Basic information

    1. Product Name: 5-(CHLOROMETHYL)-3-(4-CHLOROPHENYL)ISOXAZOLE
    2. Synonyms: 5-(CHLOROMETHYL)-3-(4-CHLOROPHENYL)ISOXAZOLE
    3. CAS NO:5301-02-0
    4. Molecular Formula: C10H7Cl2NO
    5. Molecular Weight: 228.07
    6. EINECS: N/A
    7. Product Categories: N/A
    8. Mol File: 5301-02-0.mol
  • Chemical Properties

    1. Melting Point: 103-105°C
    2. Boiling Point: 365.1°Cat760mmHg
    3. Flash Point: 174.6°C
    4. Appearance: /
    5. Density: 1.338g/cm3
    6. Vapor Pressure: 3.37E-05mmHg at 25°C
    7. Refractive Index: 1.569
    8. Storage Temp.: N/A
    9. Solubility: N/A
    10. PKA: -3.96±0.50(Predicted)
    11. CAS DataBase Reference: 5-(CHLOROMETHYL)-3-(4-CHLOROPHENYL)ISOXAZOLE(CAS DataBase Reference)
    12. NIST Chemistry Reference: 5-(CHLOROMETHYL)-3-(4-CHLOROPHENYL)ISOXAZOLE(5301-02-0)
    13. EPA Substance Registry System: 5-(CHLOROMETHYL)-3-(4-CHLOROPHENYL)ISOXAZOLE(5301-02-0)
  • Safety Data

    1. Hazard Codes: T
    2. Statements: 25
    3. Safety Statements: 45
    4. WGK Germany:
    5. RTECS:
    6. HazardClass: IRRITANT
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 5301-02-0(Hazardous Substances Data)

5301-02-0 Usage

Uses

Used in Pharmaceutical Industry:
5-(CHLOROMETHYL)-3-(4-CHLOROPHENYL)ISOXAZOLE serves as an intermediate in the synthesis of pharmaceuticals, contributing to the development of new drugs that can address a range of health conditions. Its incorporation in drug formulations is attributed to its pharmacological properties, which include anti-inflammatory, analgesic, and anticancer activities.
Used in Agrochemical Industry:
In the agrochemical sector, 5-(CHLOROMETHYL)-3-(4-CHLOROPHENYL)ISOXAZOLE is utilized as an intermediate in the synthesis of agrochemicals, playing a role in the creation of products designed to enhance crop protection and improve agricultural yields.
Used in Organic Synthesis:
5-(CHLOROMETHYL)-3-(4-CHLOROPHENYL)ISOXAZOLE also acts as a building block in organic synthesis, providing a foundation for the construction of more complex organic compounds that can be applied across various chemical and biological domains.
Used in Drug Discovery and Development:
Due to its pharmacological activities, 5-(CHLOROMETHYL)-3-(4-CHLOROPHENYL)ISOXAZOLE is a promising candidate in drug discovery and development. Researchers leverage its properties to explore and innovate potential therapeutic agents that can offer novel treatment options for various diseases and conditions.

Check Digit Verification of cas no

The CAS Registry Mumber 5301-02-0 includes 7 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 4 digits, 5,3,0 and 1 respectively; the second part has 2 digits, 0 and 2 respectively.
Calculate Digit Verification of CAS Registry Number 5301-02:
(6*5)+(5*3)+(4*0)+(3*1)+(2*0)+(1*2)=50
50 % 10 = 0
So 5301-02-0 is a valid CAS Registry Number.
InChI:InChI=1/C10H7Cl2NO/c11-6-9-5-10(13-14-9)7-1-3-8(12)4-2-7/h1-5H,6H2

5301-02-0SDS

SAFETY DATA SHEETS

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

Version: 1.0

Creation Date: Aug 19, 2017

Revision Date: Aug 19, 2017

1.Identification

1.1 GHS Product identifier

Product name 5-(chloromethyl)-3-(4-chlorophenyl)-1,2-oxazole

1.2 Other means of identification

Product number -
Other names 5-(chloromethyl)-3-(4-chlorophenyl)isoxazole

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:5301-02-0 SDS

5301-02-0Downstream Products

5301-02-0Relevant articles and documents

Simple one-pot synthesis of 5-(chloromethyl)isoxazoles from aldoximes and 2,3-dichloro-1-propene

Kondrashov, Evgeniy V.,Shatokhina, Nina S.

, p. 1228 - 1232 (2020/01/08)

[Figure not available: see fulltext.] A one-pot synthesis of 3-substituted 5-chloromethylisoxazoles from available starting aldoximes and 2,3-dichloro-1-propene, serving both as a solvent and reagent, is proposed. Excess 2,3-dichloro-1-propene is recovered after the reaction. The synthesis is effective for oximes of both aromatic and aliphatic aldehydes.

Copper-catalysed synthesis of 3,5-disubstituted isoxazoles enabled by pyridinyl benzimidazol (PBI) as a bidentate N-chelating ligand under mild conditions

Khalifeh, Reza,Shahriarpour, Fatemeh,Sharghi, Hashem,Aberi, Mahdi

, p. 813 - 821 (2018/03/01)

In this paper, we introduced pyridinyl benzimidazol (PBI) as an easy-to-handle and bidentate N-chelating ligand that promote clean synthesis of 3,5-disubstituted isoxazoles in the presence of copper acetate as catalyst. This catalytic approach initiates with the hydroxyamination of aldehydes followed by chlorination and then generation of nitrile oxide which subsequently undergoes click-type [3?+?2]-dipolar cycloaddition with alkynes to give isoxazoles. This method provides an alternative green process to construct isoxazole derivatives.

Synthesis of Halomethyl Isoxazoles/Cyclic Nitrones via Cascade Sequence: 1,2-Halogen Radical Shift as a Key Link

Chen, Hong-Lei,Wei, Dian,Zhang, Jian-Wu,Li, Cheng-Lin,Yu, Wei,Han, Bing

, p. 2906 - 2910 (2018/05/28)

A novel iminoxyl radical-promoted dichotomous regioselective 5-exo-trig cyclization onto vinylic halogen/1,2-halogen radical shift sequence is developed for the synthesis of halomethyl isoxazoles/cyclic nitrones using β-halo-β,?- and ?-halo-?,?-unsaturated ketoximes as the substrates and PhI(OAc)2/TEMPO as the oxidation system. DFT calculations reveal that a halogen-bridged three-membered ring transition state is involved in the 1,2-Cl-/Br-atom shift, while the 1,2-I atom migration can be taken into account with an elimination/readdition mechanism. The migration ability was indicated to be ranked in the following order: I > Br > Cl.

Imidazopyridazine hepatitis C virus polymerase inhibitors. Structure-activity relationship studies and the discovery of a novel, traceless prodrug mechanism

Leivers, Martin,Miller, John F.,Chan, Stephanie A.,Lauchli, Ryan,Liehr, Sebastian,Mo, Wenyan,Ton, Tony,Turner, Elizabeth M.,Youngman, Michael,Falls, J. Greg,Long, Susan,Mathis, Amanda,Walker, Jill

, p. 1964 - 1975 (2014/04/03)

By reducing the basicity of the core heterocycle in a series of HCV NS5B inhibitors, the hERG liability was reduced. The SAR was then systematically explored in order to increase solubility and enable dose escalation while retaining potency. During this e

Processes For The Preparation Of Anti-Viral Compounds And Compositions Containing Them

-

Page/Page column 69, (2010/03/02)

Disclosed are processes for the preparation of compounds of formula I and compositions that comprise said compounds of formula I. Also disclosed are processes for the preparation of compounds of formula III and compositions that comprise said compounds of formula III.

ANTI-VIRAL COMPOUNDS, COMPOSITIONS, AND METHODS OF USE

-

Page/Page column 62, (2009/03/07)

Disclosed are compounds of Formula (I), pharmaceutically acceptable salts and solvates thereof, compositions thereof, and methods for their preparation and uses for treating viral infections mediated at least in part by a virus in the Flaviviridae family of viruses. (I)

Synthesis and properties of 3-alkyl(aryl)-5-chloromethylisoxazoles

Gadzhily,Aliev

, p. 415 - 418 (2007/10/03)

3-Chloro-2-isothiocyanato-1-propenyl alkyl(aryl) ketones react with hydroxylamine hydrochloride to give 3-alkyl(aryl)-5-chloromethylisoxazole. Treatment of the latter with dimethylamine and ammonium thiocyanate leads to formation of previously unknown 3-alkyl(aryl)-5-dimethylamino(or isothiocyanato)-methylisoxazoles.

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