3-Isoxazolecarboxylic acid, 5-amino-4-methyl-, methyl ester

Base Information

• Chemical Name: 3-Isoxazolecarboxylic acid, 5-amino-4-methyl-, methyl ester
• CAS No.: 485807-09-8
• Molecular Formula: C6H8N2O3
• Molecular Weight: 156.13900
• European Community (EC) Number: 888-289-7
• DSSTox Substance ID: DTXSID00475714
• Wikidata: Q82306441
• Mol file: 485807-09-8.mol

Synonyms:485807-09-8;3-ISOXAZOLECARBOXYLIC ACID, 5-AMINO-4-METHYL-, METHYL ESTER;methyl 5-amino-4-methylisoxazole-3-carboxylate;METHYL 5-AMINO-4-METHYL-1,2-OXAZOLE-3-CARBOXYLATE;3-Isoxazolecarboxylicacid,5-amino-4-methyl-,methylester(9CI);DTXSID00475714;EN300-2486217

Chemical Property of 3-Isoxazolecarboxylic acid, 5-amino-4-methyl-, methyl ester

Chemical Property:

• PSA: 78.35000
• LogP: 0.93300
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 156.05349212
• Heavy Atom Count: 11
• Complexity: 162

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(ON=C1C(=O)OC)N

Technology Process of 3-Isoxazolecarboxylic acid, 5-amino-4-methyl-, methyl ester

There total 2 articles about 3-Isoxazolecarboxylic acid, 5-amino-4-methyl-, methyl ester which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 54.0%

E-methyl 2-(trimethylsilyloximino)-3-cyanobutyrate → methyl 5-amino-4-methyl-3-isoxazolcarboxylate (485807-09-8)

Guidance literature:

With triethylamine; In methanol; for 6h;

DOI:10.1070/MC2002v012n03ABEH001585

Reference yield:

C11H25NO4Si2 (304887-65-8) → methyl 5-amino-4-methyl-3-isoxazolcarboxylate (485807-09-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 62 percent Spectr_. / Et₃N / 1 h / 30 - 40 °C

2: 54 percent / Et₃N / methanol / 6 h

With triethylamine; In methanol;

DOI:10.1070/MC2002v012n03ABEH001585

upstream raw materials:

C₁₁H₂₅NO₄Si₂

Refernces