3-Acetyl-2,3-dihydro-2-thioxo--5-benzoxazolecarboxylic acid methyl ester

Base Information

• Chemical Name: 3-Acetyl-2,3-dihydro-2-thioxo--5-benzoxazolecarboxylic acid methyl ester
• CAS No.: 72730-41-7
• Molecular Formula: C₁₁H₉NO₄S
• Molecular Weight: 251.263
• DSSTox Substance ID: DTXSID90500968
• Wikidata: Q82353030
• Mol file: 72730-41-7.mol

Synonyms:72730-41-7;3-Acetyl-2,3-dihydro-2-thioxo--5-benzoxazolecarboxylic acid methyl ester;DTXSID90500968;methyl 3-acetyl-2-sulfanylidene-1,3-benzoxazole-5-carboxylate;3-Acetyl-2,3-dihydro-2-thioxo-5-benzoxazolecarboxylic acid methyl ester;FT-0742698;Methyl 3-acetyl-2-sulfanylidene-2,3-dihydro-1,3-benzoxazole-5-carboxylate

Chemical Property of 3-Acetyl-2,3-dihydro-2-thioxo--5-benzoxazolecarboxylic acid methyl ester

Chemical Property:

• PSA: 93.53000
• LogP: 2.41050
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 251.02522894
• Heavy Atom Count: 17
• Complexity: 371

Purity/Quality:

98% ^*data from raw suppliers

3-ACETYL-2,3-DIHYDRO-2-THIOXO-5-BENZOXAZOLECARBOXYLIC ACID METHYL ESTER 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)N1C2=C(C=CC(=C2)C(=O)OC)OC1=S

Technology Process of 3-Acetyl-2,3-dihydro-2-thioxo--5-benzoxazolecarboxylic acid methyl ester

There total 4 articles about 3-Acetyl-2,3-dihydro-2-thioxo--5-benzoxazolecarboxylic acid 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:

methyl 3-amino-4-hydroxybenzoate (536-25-4) → 5-Carbomethoxy-3-acetylbenzoxazolin-2-thione (72730-41-7)

Guidance literature:

Multi-step reaction with 2 steps

1: aq. KOH / ethanol / Heating

2: Heating

With potassium hydroxide; In ethanol;

Reference yield:

3-amino-4-hydroxybenzoic acid (1571-72-8) → 5-Carbomethoxy-3-acetylbenzoxazolin-2-thione (72730-41-7)

Guidance literature:

Multi-step reaction with 3 steps

1: aq. KOH / ethanol / Heating

2: SOCl₂

3: Heating

With potassium hydroxide; thionyl chloride; In ethanol;

Reference yield:

2-thioxo-2,3-dihydrobenzo[d]oxazole-5-carboxylic acid (7341-98-2) → 5-Carbomethoxy-3-acetylbenzoxazolin-2-thione (72730-41-7)

Guidance literature:

Multi-step reaction with 2 steps

1: SOCl₂

2: Heating

With thionyl chloride;

upstream raw materials:

methyl 2-thioxo-2,3-dihydrobenzo[d]oxazole-5-carboxylate

acetic anhydride

2-thioxo-2,3-dihydrobenzo[d]oxazole-5-carboxylic acid

methyl 3-amino-4-hydroxybenzoate

Refernces