2-[Methyl(methylsulfonyl)amino]benzoic acid

Base Information

• Chemical Name: 2-[Methyl(methylsulfonyl)amino]benzoic acid
• CAS No.: 401822-72-8
• Molecular Formula: C₉H₁₁NO₄S
• Molecular Weight: 229.257
• European Community (EC) Number: 847-693-3
• DSSTox Substance ID: DTXSID30349616
• Wikidata: Q82125022
• ChEMBL ID: CHEMBL1457130
• Mol file: 401822-72-8.mol

Synonyms:2-[methyl(methylsulfonyl)amino]benzoic acid;401822-72-8;2-(N-Methylmethylsulfonamido)benzoic acid;2-(N-methylmethanesulfonamido)benzoic acid;2-(N-Methylmethylsulfonamido)benzoicacid;2-(Methanesulfonyl-methyl-amino)-benzoic acid;Oprea1_144740;Oprea1_749597;MLS000028249;SCHEMBL222373;CHEMBL1457130;DTXSID30349616;HMS2417I16;BBL002140;MFCD00590216;STK865436;AKOS000264336;SB80209;SMR000010797;VS-01025;CS-0215622;EN300-26724;SR-01000312742;SR-01000312742-1;Z57191667

Chemical Property of 2-[Methyl(methylsulfonyl)amino]benzoic acid

Chemical Property:

• XLogP3: 0.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 229.04087901
• Heavy Atom Count: 15
• Complexity: 333

Purity/Quality:

98% ^*data from raw suppliers

2-[Methyl(methylsulfonyl)amino]benzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CN(C1=CC=CC=C1C(=O)O)S(=O)(=O)C

Technology Process of 2-[Methyl(methylsulfonyl)amino]benzoic acid

There total 2 articles about 2-[Methyl(methylsulfonyl)amino]benzoic 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: 67.0%

4-hydroxy-1-methyl-2,2-dioxo-1H-2λ6,1-benzothiazine-3-carboxylic acid methyl ester (1492047-38-7) → 2-[methyl(methylsulfonyl)amino]benzoic acid (401822-72-8)

Guidance literature:

With water; potassium hydroxide; for 7h; Reflux;

DOI:10.1007/s10593-014-1563-7

Reference yield:

→ 2-[methyl(methylsulfonyl)amino]benzoic acid (401822-72-8)

Guidance literature:

Reference yield: 30.0%

2-[methyl(methylsulfonyl)amino]benzoic acid (401822-72-8) + (S)-5,6-dimethyl-2-(piperidin-2-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one dihydrochloride + trifluoroacetic acid (76-05-1) → (x)C2HF3O2*C22H27N5O4S

Guidance literature:

2-[methyl(methylsulfonyl)amino]benzoic acid; With HATU; In N,N-dimethyl-formamide; at 20 ℃; for 0.25h;

(S)-5,6-dimethyl-2-(piperidin-2-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one dihydrochloride; With triethylamine; In N,N-dimethyl-formamide; at 20 ℃; for 18h; Inert atmosphere;

trifluoroacetic acid;

upstream raw materials:

4-hydroxy-1-methyl-2,2-dioxo-1H-2λ⁶,1-benzothiazine-3-carboxylic acid methyl ester

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