Isoxazolin-5-one

Base Information

• Chemical Name: Isoxazolin-5-one
• CAS No.: 43228-53-1
• Molecular Formula: C₃H₃NO₂
• Molecular Weight: 85.0623
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID70195795
• Nikkaji Number: J302.258G,J302.260I
• Wikidata: Q27146375
• Mol file: 43228-53-1.mol

Synonyms:isoxazolin-5-one

Chemical Property of Isoxazolin-5-one

Chemical Property:

• Vapor Pressure: 22.3mmHg at 25°C
• Boiling Point: 111.9°Cat760mmHg
• PKA: -6.07±0.20(Predicted)
• Flash Point: 21.5°C
• PSA: 46.00000
• Density: 1.296g/cm³
• LogP: -0.03210
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 85.016378338
• Heavy Atom Count: 6
• Complexity: 97

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CNOC1=O

Technology Process of Isoxazolin-5-one

There total 1 articles about Isoxazolin-5-one 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: 83.7%

ethyl 3-(hydroxyimino)propanoate (52096-02-3) → 3-isoxazolin-5-one (43228-53-1)

Guidance literature:

With sodium hydroxide; In water; at 0 ℃; for 0.166667h;

DOI:10.1039/c6ob00899b

Reference yield: 0.15%

O-acetyl-L-serine (5147-00-2,25248-96-8,44901-25-9) + 3-isoxazolin-5-one (43228-53-1) → β-(isoxazolin-5-on-2-yl)-L-alanine (59476-61-8)

Guidance literature:

With gallium(III) nitrate; pyridoxal 5'-phosphate; In water; at 30 ℃; for 2h; pH=4.0;

Reference yield:

O-acetyl-L-serine (5147-00-2,25248-96-8,44901-25-9) + 3-isoxazolin-5-one (43228-53-1) → β-(isoxazolin-5-on-2-yl)-L-alanine (59476-61-8) + TAN 950A (127607-88-9)

Guidance literature:

With cysteine synthase from green shoots of Lathyrus sp; In various solvent(s); pH=7.8 - 8.0; Further Variations:; Reagents; Enzyme kinetics;

DOI:10.1248/bpb.19.1214

upstream raw materials:

ethyl 3-(hydroxyimino)propanoate

Downstream raw materials:

β-(isoxazolin-5-on-2-yl)-L-alanine

TAN 950A

Refernces