Methyl 3-methylisoxazole-5-carboxylate

Base Information

• Chemical Name: Methyl 3-methylisoxazole-5-carboxylate
• CAS No.: 1004-96-2
• Molecular Formula: C6H7 N O3
• Molecular Weight: 141.126
• Hs Code.: 2934999090
• European Community (EC) Number: 213-730-1
• DSSTox Substance ID: DTXSID10143250
• Nikkaji Number: J217.112K
• Wikidata: Q83007024
• Mol file: 1004-96-2.mol

Synonyms:Methyl 3-methylisoxazole-5-carboxylate;1004-96-2;methyl 3-methyl-1,2-oxazole-5-carboxylate;5-isoxazolecarboxylic acid, 3-methyl-, methyl ester;EINECS 213-730-1;SCHEMBL4034128;DTXSID10143250;BAA00496;MFCD10699057;STK510221;Methyl3-methylisoxazole-5-carboxylate;AKOS005168730;methyl 3-methyl-5-isoxazolecarboxylate;DS-17778;CS-0035753;EN300-157249;W10289;3-Methyl-5-isoxazolecarboxylic acid methyl ester;3-Methylisoxazole-5-carboxylic acid methyl ester;3-methyl-isoxazole-5-carboxylic acid methyl ester;A897427;AN-970/40211557;7233-69-4

Chemical Property of Methyl 3-methylisoxazole-5-carboxylate

Chemical Property:

• Vapor Pressure: 0.077mmHg at 25°C
• Melting Point: 108 °C
• Boiling Point: 227.6°Cat760mmHg
• PKA: -3.24±0.50(Predicted)
• Flash Point: 91.4°C
• PSA: 52.33000
• Density: 1.179g/cm³
• LogP: 0.76960
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 141.042593085
• Heavy Atom Count: 10
• Complexity: 137

Purity/Quality:

98%,99%, ^*data from raw suppliers

Methyl3-Methylisoxazole-5-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NOC(=C1)C(=O)OC

Technology Process of Methyl 3-methylisoxazole-5-carboxylate

There total 6 articles about Methyl 3-methylisoxazole-5-carboxylate 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: 76.0%

methanol (67-56-1) + 3-methyl-5-isoxazolecarboxylic acid (4857-42-5) → 3-methylisoxazole-5-carboxylic acid methyl ester (1004-96-2)

Guidance literature:

With thionyl chloride; at 0 - 40 ℃; for 3.25h;

Reference yield: 66.0%

acetaldehyde oxime O-tributylstannyl ether (139365-99-4,139366-00-0) + propynoic acid methyl ester (922-67-8) → 3-methylisoxazole-5-carboxylic acid methyl ester (1004-96-2)

Guidance literature:

With tert-butylhypochlorite; for 5h; Ambient temperature;

DOI:10.1039/c39910001671

Reference yield: 62.0%

Acetaldehyde oxime (107-29-9) + propynoic acid methyl ester (922-67-8) → 3-methylisoxazole-5-carboxylic acid methyl ester (1004-96-2)

Guidance literature:

Acetaldehyde oxime; With pyridine; N-chloro-succinimide; In chloroform; at 5 - 20 ℃; for 0.166667h;

propynoic acid methyl ester; With triethylamine; In chloroform; at 15 - 18 ℃; for 0.333333h;

upstream raw materials:

acetohydroximoyl chloride

propynoic acid methyl ester

Acetaldehyde oxime

acetaldehyde oxime O-tributylstannyl ether

Downstream raw materials:

3-methyl-5-isoxazolemethanol

9-oxo-3,8-dimethyl-6-phenyl-7-phenylimino-1-oxa-2,6,8-triazaspiro<4.4>non-2-ene

9-oxo-3-methyl-6-phenyl-7-phenylimino-1-oxa-2,6,8-triazaspiro<4.4>non-2-ene

3-Methyl-5-{2-[(triphenylsilanyl)-methyl]-oxazol-5-yl}-isoxazole

Refernces

• 1、 -. "N-SUBSTITUTED-3,4-(FUSED 5-RING)-5-PHENYL-PYRROLIDINE-2-ONE COMPOUNDS AS INHIBITORS OF ISOQC AND/OR QC ENZYME". Page/Page column 427. . Retrieved 2021/02/12.
• 2、 -. "SUBSTITUTED BICYCLIC COMPOUNDS AS BROMODOMAIN INHIBITORS". Paragraph 0165. . Retrieved 2016/07/05.