63896-87-7

Basic information

• Product Name: 2,3-DICHLOROACETOACETANILIDE
• Synonyms: CHEMBRDG-BB 6080226;2,3-DICHLOROACETOACETANILIDE;2,3-DICHLOROACETOACETANILID
• CAS NO: 63896-87-7
• Molecular Formula: C10H9Cl2NO2
• Molecular Weight: 246.09
• Mol File: 63896-87-7.mol
• Article Data: 1

Chemical Properties

• Boiling Point: 415.4 °C at 760 mmHg
• Flash Point: 205 °C
• Appearance: /
• Density: 1.393 g/cm³
• Vapor Pressure: 4.12E-07mmHg at 25°C
• Refractive Index: 1.59
• CAS DataBase Reference: 2,3-DICHLOROACETOACETANILIDE(CAS DataBase Reference)
• NIST Chemistry Reference: 2,3-DICHLOROACETOACETANILIDE(63896-87-7)
• EPA Substance Registry System: 2,3-DICHLOROACETOACETANILIDE(63896-87-7)

Safety Data

• Hazard Codes: Xn
• Statements: 22
• Hazardous Substances Data: 63896-87-7(Hazardous Substances Data)

Usage

General Description

2,3-Dichloroacetoacetanilide is a chemical compound with the molecular formula C10H9Cl2NO3. It is in the form of a white or off-white crystalline powder and is commonly used as an intermediate in the synthesis of pharmaceuticals and agricultural chemicals. 2,3-DICHLOROACETOACETANILIDE is known for its ability to inhibit the activity of certain enzymes, making it useful in the development of herbicides and insecticides. Additionally, it has been studied for its potential use in the treatment of cancer and other diseases. However, due to its toxicity and potential environmental impact, the use and handling of 2,3-Dichloroacetoacetanilide are strictly regulated.

InChI:InChI=1/C10H9Cl2NO2/c1-6(14)5-9(15)13-8-4-2-3-7(11)10(8)12/h2-4H,5H2,1H3,(H,13,15)

Upstream product

• 141-97-9 ethyl acetoacetate 
• 608-27-5 2,3-dichloroaniline 

Downstream Products

• 1351646-39-3 N-(2,3-dichlorophenyl)-4-(2,4-dichlorophenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide 
• 1351646-36-0 N-(2,3-dichlorophenyl)4-(2,4-dichlorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide 
• 1351646-37-1 N-(2,3-dichlorophenyl)-4-(3-chlorophenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxamide 
• 1351646-38-2 N-(2,3-dichlorophenyl)-4-(3-chlorophenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide 

Relevant articles and documents

Targeting dormant tuberculosis bacilli: Results for molecules with a novel pyrimidone scaffold

Our inability to completely control TB has been due in part to the presence of dormant mycobacteria. This also renders drug regimens ineffective and is the prime cause of the appearance of drug-resistant strains. In continuation of our efforts to develop novel antitubercular agents that especially target dormant mycobacteria, a set of 55 new compounds belonging to the pyrimidone class were designed on the basis of CoMFA and CoMSIA studies, and these were synthesized and subsequently tested against both the dormant and virulent BCG strain of M. tuberculosis. Some novel compounds have been identified which selectively inhibit the dormant tuberculosis bacilli with significantly low IC50 values. This study reports the second molecule after TMC-207, having the ability to inhibit tuberculosis bacilli exclusively in its dormant phase. The synthesis was accomplished by a modified multicomponent Biginelli reaction. A classification model was generated using the binary QSAR approach - recursive partitioning (RP) to identify structural characteristics related to the activity. Physicochemical, structural, topological, connectivity indices, and E-state key descriptors were used for generation of the decision tree. The decision tree could provide insights into structure-activity relationships that will guide the design of more potent inhibitors. This paper reports the second molecule after TMC-207, with the ability to inhibit tuberculosis bacilli in its dormant phase. The paper reports molecules with a novel Pyrimidone Scaffold, the synthesis of which was accomplished with a modified multi-component Biginelli reaction. A classification model was generated using recursive partitioning (RP) technique to identify structural characteristics of the molecules with their varying activities.