Methyl 2-(aminosulfonyl)benzoate

Base Information

• Chemical Name: Methyl 2-(aminosulfonyl)benzoate
• CAS No.: 57683-71-3
• Molecular Formula: C8H9NO4S
• Molecular Weight: 215.23
• Hs Code.: 29350090
• European Community (EC) Number: 260-903-2
• DSSTox Substance ID: DTXSID9074062
• Nikkaji Number: J64.454D
• Wikidata: Q27156899
• Pharos Ligand ID: 1YRA5PMBXGWV
• ChEMBL ID: CHEMBL148680
• Mol file: 57683-71-3.mol

Synonyms:57683-71-3;Methyl 2-(aminosulfonyl)benzoate;methyl 2-sulfamoylbenzoate;2-Carbomethoxybenzenesulfonamide;(2-Methoxycarbonyl)benzene sulfonamide;Methyl o-sulphamoylbenzoate;2-Sulfamoylbenzoic acid methyl ester;Benzoic acid, 2-(aminosulfonyl)-, methyl ester;2-aminosulfonyl-benzoic acid methyl ester;EINECS 260-903-2;BENZOIC ACID, 2-SULFAMOYL-, METHYL ESTER;BRN 2728611;CHEMBL148680;CHEBI:83512;2-methoxycarbonylphenylsulfonamide;2-methoxycarbonylbenzenesulfonamide;2-Sulfamoyl-benzoic acid methyl ester;2-(Aminosulfonyl)benzoic Acid Methyl Ester;0-11-00-00377 (Beilstein Handbook Reference);Methyl2-sulfamoylbenzoate;MFCD00009808;propoxycarbazone TP1;2-(methoxycarbonyl)benzenesulphonamide;metsulfuron-methyl TP1;D07CQI;Methyl 2-Sulfonamidobenzoate;Oprea1_417687;2-Sulfamoylbenzoic acid methyl;Methyl2-(aminosulfonyl)benzoate;SCHEMBL2181057;DTXSID9074062;BDBM12152;Ester sulfonamide (IN-D5803);2-Carbomethoxybenzene sulphonamide;2-sulfamylbenzoic acid methylester;methyl 2-(aminosulfonyl)-benzoate;HMS1755G08;2-carboxymethylbenzenesulfonamide 5;AMY19487;STR09073;2-Sulfamoylbenzoic aicd methyl ester;BBL004027;STK325194;AKOS001048774;2-Sulfonamidobenzoic Acid Methyl Ester;CS-W014895;SB76772;Methyl 2-(aminosulfonyl)benzoate, 98%;METHYL-2-(AMINOSULFONYL)BENZOATE;LS-38289;M05 (MKH 651 sulfonamide methyl ester);A8216;FT-0613413;M1866;EN300-15722;W18655;A831553;J-521857;Q27156899;Z45415592

Chemical Property of Methyl 2-(aminosulfonyl)benzoate

Chemical Property:

• Appearance/Colour: Greyish crystal powder
• Vapor Pressure: 1.18E-06mmHg at 25°C
• Melting Point: 126-128 °C(lit.)
• Refractive Index: 1.556
• Boiling Point: 401.4 °C at 760 mmHg
• PKA: 9.65±0.60(Predicted)
• Flash Point: 196.6 °C
• PSA: 94.84000
• Density: 1.377 g/cm³
• LogP: 1.90170
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 215.02522894
• Heavy Atom Count: 14
• Complexity: 306

Purity/Quality:

198% ^*data from raw suppliers

Methyl2-Sulfamoylbenzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: COC(=O)C1=CC=CC=C1S(=O)(=O)N
• Uses: Methyl 2-(aminosulfonyl)benzoate was used in the preparation of pyrazol-benzenesulfonamides, 2-(1-phenyl-1H-pyrazol-5-yl)benzenesulfonamides. Methyl 2-Sulfamoylbenzoate is a building block used in various synthetic preparations. It is also classified as a pollutant found in a municipal wastewater treatment plant.

Technology Process of Methyl 2-(aminosulfonyl)benzoate

There total 11 articles about Methyl 2-(aminosulfonyl)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: 89.0%

methanol (67-56-1) + saccharin (81-07-2) → methyl 2-(aminosulfonyl)benzoate (57683-71-3)

Guidance literature:

With sulfuric acid; at 10 - 70 ℃; for 12h; Time;

Reference yield:

2-methoxycarbonylbenzenesulfonyl chloride (26638-43-7) → methyl 2-(aminosulfonyl)benzoate (57683-71-3)

Guidance literature:

With pyridine; Rink amide resin; trifluoroacetic acid; Yield given. Multistep reaction; 1.) CH₂Cl₂, room temp., 15 h, 2.) CH₂Cl₂, 15 min;

DOI:10.1016/0040-4039(95)02418-2

Reference yield:

saccharin (81-07-2) → methyl 2-(aminosulfonyl)benzoate (57683-71-3)

Guidance literature:

With phosphorus pentachloride; at 70 - 75 ℃; tropfenweiser Zusatz von Methylalkohol zu dem stark abgekuehlten Produkt und Kochen der ausgeschiedenen Krystalle mit Methylalkohol;

upstream raw materials:

methanol

2-sulfamoyl-benzoic acid

saccharin

Metsulfuron-methyl

Downstream raw materials:

2-benzoesaeuremethylester

3-phenylbenzo[d]isothiazole-1,1-dioxide

2-(hydrazinocarbonyl)benzenesulfonamide

Refernces

• 1、 -. "Preparation method of foramsulfuron or foramsulfuron derivative intermediate". Paragraph 0085-0090; 0105-0108. . Retrieved 2019/11/20.
• 2、 Chahboune, Rajae,Mountacer, Hafida,Sarakha, Mohamed. "Application of liquid chromatography/electrospray ionization tandem mass spectrometry for the elucidation of hydroxyl radical oxidation of metsulfuron methyl and related sulfonylurea pesticide products: evidence for the triazine skeleton scission". . p. 1370 - 1380. Retrieved 2015/07/15.