1-Methyl ethyl 1-chloro-5-[[(5,6dihydro-2-methyl-1,4-oxathiin-3-yl)carbonyl]amino]benzoate

Base Information

• Chemical Name: 1-Methyl ethyl 1-chloro-5-[[(5,6dihydro-2-methyl-1,4-oxathiin-3-yl)carbonyl]amino]benzoate
• CAS No.: 135812-04-3
• Molecular Formula: C16H18ClNO4S
• Molecular Weight: 355.8364
• NSC Number: 615985
• UNII: IJ5WR6SKU5
• DSSTox Substance ID: DTXSID70159539
• Nikkaji Number: J435.128B
• Wikidata: Q27097871
• Metabolomics Workbench ID: 151802
• ChEMBL ID: CHEMBL190729
• Mol file: 135812-04-3.mol

Synonyms:2-chloro-5-((5,6-dihydro-2-methyl-1,4-oxathiin-3-yl)carbonylamino)benzoic acid 1-methylethyl ester;NSC 615985;NSC-615985;UC84

Chemical Property of 1-Methyl ethyl 1-chloro-5-[[(5,6dihydro-2-methyl-1,4-oxathiin-3-yl)carbonyl]amino]benzoate

Chemical Property:

• Vapor Pressure: 8.68E-11mmHg at 25°C
• Boiling Point: 516.8°Cat760mmHg
• Flash Point: 266.4°C
• Density: 1.327g/cm³
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 355.0645069
• Heavy Atom Count: 23
• Complexity: 495

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(SCCO1)C(=O)NC2=CC(=C(C=C2)Cl)C(=O)OC(C)C

Technology Process of 1-Methyl ethyl 1-chloro-5-[[(5,6dihydro-2-methyl-1,4-oxathiin-3-yl)carbonyl]amino]benzoate

There total 1 articles about 1-Methyl ethyl 1-chloro-5-[[(5,6dihydro-2-methyl-1,4-oxathiin-3-yl)carbonyl]amino]benzoate 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: 72.5%

2-methyl-5,6-dihydro-1,4-oxathiin-3-carboxylic acid (6577-69-1) + 1-methylethyl 5-amino-2-chlorobenzoate (86819-50-3) → UC 84 (135812-04-3)

Guidance literature:

With hydrogenchloride; sodium hydroxide; thionyl chloride; triethylamine; In dichloromethane; water;

upstream raw materials:

2-methyl-5,6-dihydro-1,4-oxathiin-3-carboxylic acid

1-methylethyl 5-amino-2-chlorobenzoate

Refernces