4-[1,1-Dioxo-6-(trifluoromethyl)-4H-1lambda6,2,4-benzothiadiazin-3-yl]butanoic acid

Base Information

• Chemical Name: 4-[1,1-Dioxo-6-(trifluoromethyl)-4H-1lambda6,2,4-benzothiadiazin-3-yl]butanoic acid
• CAS No.: 101064-07-7
• Molecular Formula: C₁₂H₁₁F₃N₂O₄S
• Molecular Weight: 336.292
• DSSTox Substance ID: DTXSID90876711
• Nikkaji Number: J347.856D
• Wikidata: Q82858382
• Mol file: 101064-07-7.mol

Synonyms:101064-07-7;4-[1,1-Dioxo-6-(trifluoromethyl)-4H-1lambda6,2,4-benzothiadiazin-3-yl]butanoic acid;DTXSID90876711;BUTANOIC ACID, 4-[6-(TRIFLUOROMETHYL)-4H-1,2,4-B

Chemical Property of 4-[1,1-Dioxo-6-(trifluoromethyl)-4H-1lambda6,2,4-benzothiadiazin-3-yl]butanoic acid

Chemical Property:

• PSA: 104.21000
• LogP: 3.12740
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 336.03916250
• Heavy Atom Count: 22
• Complexity: 568

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=C1C(F)(F)F)NC(=NS2(=O)=O)CCCC(=O)O

Technology Process of 4-[1,1-Dioxo-6-(trifluoromethyl)-4H-1lambda6,2,4-benzothiadiazin-3-yl]butanoic acid

There total 3 articles about 4-[1,1-Dioxo-6-(trifluoromethyl)-4H-1lambda6,2,4-benzothiadiazin-3-yl]butanoic acid 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: 79.0%

4-(2-Sulfamoyl-5-trifluoromethyl-phenylcarbamoyl)-butyric acid methyl ester → 4-(1,1-Dioxo-6-trifluoromethyl-1,4-dihydro-1λ6-benzo[1,2,4]thiadiazin-3-yl)-butyric acid (101064-07-7)

Guidance literature:

With sodium hydroxide; at 20 - 25 ℃; for 24h;

DOI:10.1002/ardp.19853181008

Reference yield:

methyl 4-(chlorocarbonyl)butyrate (1501-26-4) → 4-(1,1-Dioxo-6-trifluoromethyl-1,4-dihydro-1λ6-benzo[1,2,4]thiadiazin-3-yl)-butyric acid (101064-07-7)

Guidance literature:

Multi-step reaction with 2 steps

1: 65 percent / N,N-dimethyl-acetamide / 20 - 25 °C

2: 79 percent / 0.5percent aq. NaOH / 24 h / 20 - 25 °C

With sodium hydroxide; In N,N-dimethyl acetamide;

DOI:10.1002/ardp.19853181008

Reference yield:

2-amino-4-trifluoromethyl-benzenesulfonamide (657-70-5) → 4-(1,1-Dioxo-6-trifluoromethyl-1,4-dihydro-1λ6-benzo[1,2,4]thiadiazin-3-yl)-butyric acid (101064-07-7)

Guidance literature:

Multi-step reaction with 2 steps

1: 65 percent / N,N-dimethyl-acetamide / 20 - 25 °C

2: 79 percent / 0.5percent aq. NaOH / 24 h / 20 - 25 °C

With sodium hydroxide; In N,N-dimethyl acetamide;

DOI:10.1002/ardp.19853181008

upstream raw materials:

methyl 4-(chlorocarbonyl)butyrate

2-amino-4-trifluoromethyl-benzenesulfonamide