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3-Isoxazoleacetic acid, 4,5-dihydro-5-oxo-, methyl ester (9CI) is an organic compound characterized by the chemical formula C6H7NO4. It is a methyl ester derivative of isoxazoleacetic acid, which features a heterocyclic structure with a five-membered ring that includes one oxygen and one nitrogen atom. 3-Isoxazoleaceticacid,4,5-dihydro-5-oxo-,methylester(9CI) serves as a significant building block in the synthesis of pharmaceuticals and agrochemicals, and it holds promise for applications in medicinal chemistry due to its unique molecular structure and properties.

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  • 96530-57-3 Structure
  • Basic information

    1. Product Name: 3-Isoxazoleaceticacid,4,5-dihydro-5-oxo-,methylester(9CI)
    2. Synonyms: 3-Isoxazoleaceticacid,4,5-dihydro-5-oxo-,methylester(9CI);Methyl 2-(5-oxo-4,5-dihydroisoxazol-3-yl)acetate
    3. CAS NO:96530-57-3
    4. Molecular Formula: C6H7NO4
    5. Molecular Weight: 157.12
    6. EINECS: N/A
    7. Product Categories: OXAZOLE
    8. Mol File: 96530-57-3.mol
  • Chemical Properties

    1. Melting Point: N/A
    2. Boiling Point: N/A
    3. Flash Point: N/A
    4. Appearance: /
    5. Density: N/A
    6. Refractive Index: N/A
    7. Storage Temp.: 2-8°C
    8. Solubility: N/A
    9. CAS DataBase Reference: 3-Isoxazoleaceticacid,4,5-dihydro-5-oxo-,methylester(9CI)(CAS DataBase Reference)
    10. NIST Chemistry Reference: 3-Isoxazoleaceticacid,4,5-dihydro-5-oxo-,methylester(9CI)(96530-57-3)
    11. EPA Substance Registry System: 3-Isoxazoleaceticacid,4,5-dihydro-5-oxo-,methylester(9CI)(96530-57-3)
  • Safety Data

    1. Hazard Codes: N/A
    2. Statements: N/A
    3. Safety Statements: N/A
    4. WGK Germany:
    5. RTECS:
    6. HazardClass: N/A
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 96530-57-3(Hazardous Substances Data)

96530-57-3 Usage

Uses

Used in Pharmaceutical Industry:
3-Isoxazoleacetic acid, 4,5-dihydro-5-oxo-, methyl ester (9CI) is utilized as an intermediate in the synthesis of various pharmaceuticals. Its distinctive molecular structure allows it to be a key component in the development of drugs targeting specific biological pathways or receptors, potentially leading to the creation of novel therapeutic agents.
Used in Agrochemical Industry:
In the agrochemical sector, 3-Isoxazoleacetic acid, 4,5-dihydro-5-oxo-, methyl ester (9CI) is employed as a precursor in the production of agrochemicals. Its properties make it suitable for the synthesis of compounds that can be used in pest control, crop protection, and other agricultural applications, contributing to enhanced crop yields and reduced losses due to pests.
Used in Medicinal Chemistry Research:
3-Isoxazoleacetic acid, 4,5-dihydro-5-oxo-, methyl ester (9CI) is also used as a research tool in medicinal chemistry. Scientists and researchers leverage its unique structure to explore its potential in the development of new drugs and biologically active compounds, which could lead to breakthroughs in the treatment of various diseases and conditions.

Check Digit Verification of cas no

The CAS Registry Mumber 96530-57-3 includes 8 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 5 digits, 9,6,5,3 and 0 respectively; the second part has 2 digits, 5 and 7 respectively.
Calculate Digit Verification of CAS Registry Number 96530-57:
(7*9)+(6*6)+(5*5)+(4*3)+(3*0)+(2*5)+(1*7)=153
153 % 10 = 3
So 96530-57-3 is a valid CAS Registry Number.

96530-57-3SDS

SAFETY DATA SHEETS

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

Version: 1.0

Creation Date: Aug 18, 2017

Revision Date: Aug 18, 2017

1.Identification

1.1 GHS Product identifier

Product name methyl 2-(5-oxo-4H-1,2-oxazol-3-yl)acetate

1.2 Other means of identification

Product number -
Other names (5-oxo-4,5-dihydro-isoxazol-3-yl)-acetic acid methyl ester

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:96530-57-3 SDS

96530-57-3Downstream Products

96530-57-3Relevant articles and documents

Atom-Economic Silver-Catalyzed Difunctionalization of the Isocyano Group with Cyclic Oximes: Towards Pyrimidinediones

Liang, Hong-Wen,Yang, Zhen,Jiang, Kun,Ye, Ying,Wei, Ye

supporting information, p. 5720 - 5724 (2018/04/25)

An unprecedented silver-catalyzed difunctionalization of the isocyano group with cyclic oximes is described. This method allows efficient and atom-economic assembly of a vast array of structurally novel and interesting pyrimidinediones, and tolerates a range of functionalities. The resulting products can be easily converted into some useful compounds. Furthermore, the method can also be applied for the late-stage modification of a few biologically active molecules.

A New Synthesis of 5,7-Dicarboxy-2,1-benzisoxazolin-3-one

Kim, C. K.,Krasavage, B. A.,Maggiulli, C. A.

, p. 127 - 128 (2007/10/02)

Condensation of methyl 2-isoxazolin-5-on-3-yl acetate (3) and 3-(N,N-dimethylamino)-2-ethoxycarbonylacrolein (6) gave 5-ethoxycarbonyl-7-methoxycarbonyl-2,1-benzisoxazolin-3-one (7a).Simple hydrolysis of the diester 7a afforded 5,7-dicarboxy-2,1-benzisoxazolin-3-one (7b).

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