13999-39-8

Basic information

• Product Name: 3-Amino-4,5-dimethylisoxazole
• Synonyms: 3-amino-4,5-dimethylisoxazole;4,5-dimethyl-1,2-oxazol-3-amine;4,5-Dimethylisoxazol-3-amine;3-AMINO-4,5-DIMETHYLISOXAZOLE 98%;(4,5-dimethylisoxazol-3-yl)amine;4,5-Dimethyl-3-aminoisoxazole;3-IsoxazolaMine, 4,5-diMethyl-;4,5-Dimethyl-3-isoxazolamine
• CAS NO: 13999-39-8
• Molecular Formula: C₅H₈N₂O
• Molecular Weight: 112.12982
• EINECS: 237-802-7
• Mol File: 13999-39-8.mol
• Article Data: 3

Chemical Properties

• Melting Point: 115-117 °C
• Boiling Point: 249.974 °C at 760 mmHg
• Flash Point: 104.981 °C
• Appearance: /
• Density: 1.118 g/cm³
• Vapor Pressure: 0.022mmHg at 25°C
• Refractive Index: 1.521
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• PKA: 2.26±0.10(Predicted)
• CAS DataBase Reference: 3-Amino-4,5-dimethylisoxazole(CAS DataBase Reference)
• NIST Chemistry Reference: 3-Amino-4,5-dimethylisoxazole(13999-39-8)
• EPA Substance Registry System: 3-Amino-4,5-dimethylisoxazole(13999-39-8)

Safety Data

• Hazard Codes: Xn
• Statements: 22
• Hazardous Substances Data: 13999-39-8(Hazardous Substances Data)

Usage

Uses

Different sources of media describe the Uses of 13999-39-8 differently. You can refer to the following data:
1. 3-Amino-4,5-Dimethylisoxazole is an isoxazole derivative used in the preparation of a varitey of biologically active compounds such as selective ETA receptor antagonists.
2. 4,5-Dimethyl-3-isoxazolamine is an isoxazole derivative used in the preparation of a varitey of biologically active compounds such as selective ETA receptor antagonists.

InChI:InChI=1/C5H8N2O/c1-3-4(2)8-7-5(3)6/h1-2H3,(H2,6,7)

Upstream product

• 85554-83-2 2,3-dibromo-2-methylbutanenitrile 
• 174078-98-9 DIV₀₁₃₈₉ 
• 474713-25-2 2-(β-ethylenedioxyaceto)propionamideoxime 

Downstream Products

• 195447-72-4 N-(4,5-dimethyl-3-isoxazolyl)-2-bromobenzenesulfonamide 
• 948573-59-9 N-(4,5-dimethylisoxazol-3-yl)-2-(4-benzyloxy-2-methoxyphenyl)acetamide 
• 254740-64-2 4'-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-N-(4,5-dimethyl-3-isoxazolyl)-2'-(ethoxymethyl) [1,1'-biphenyl]-2-sulfonamide 
• 1190843-59-4 phenyl (4,5-dimethylisoxazol-3-yl)carbamate 
• 23256-23-7 Isosulfafurazole 
• 210891-04-6 Edonentan 

Relevant articles and documents

Practical synthesis of 3-amino-4,5-dimethylisoxazole from 2-methyl-2-butenenitrile and acetohydroxamic acid

3-Amino-4,5-dimethylisoxazole was prepared from technicalgrade 2-methyl-2-butenenitrile and acetohydroxamic acid in a 62% overall yield on a multimole scale. The key features of this synthesis are (1) DBU treatment of the technical-grade nitrile mixture to provide a starting material of acceptable purity and (2) use of acetohydroxamic acid as an N-protected hydroxylamine equivalent. This operationally simple method provides the title compound in reasonable overall yield and free of contamination from the isomeric 5-amino-3,4-dimethylisoxazole.

Discovery and synthesis of a potent sulfonamide ET(B) selective antagonist

The synthesis and structure-activity relationships of a series of sulfonamide endothelin antagonists are described. In the course of our modification studies, we discovered ET(B) selective antagonists. The most potent compound 15f displays IC50 values of 1.7 μM and 0.002 μM to ET(A) and ET(B) receptors, respectively. (C) 2000 Elsevier Science Ltd. All rights reserved.