3-(Pyrrolidin-1-ylsulfonyl)benzoic acid

Base Information

• Chemical Name: 3-(Pyrrolidin-1-ylsulfonyl)benzoic acid
• CAS No.: 7326-79-6
• Molecular Formula: C₁₁H₁₃NO₄S
• Molecular Weight: 255.295
• Hs Code.: 2935009090
• European Community (EC) Number: 843-776-3
• DSSTox Substance ID: DTXSID60354273
• Wikidata: Q82132319
• ChEMBL ID: CHEMBL1550354
• Mol file: 7326-79-6.mol

Synonyms:7326-79-6;3-(pyrrolidin-1-ylsulfonyl)benzoic acid;3-(Pyrrolidine-1-sulfonyl)-benzoic acid;3-(1-Pyrrolidinylsulfonyl)benzenecarboxylic acid;3-(pyrrolidine-1-sulfonyl)benzoic acid;3-pyrrolidin-1-ylsulfonylbenzoic acid;3-(Pyrrolidin-1-ylsulfonyl)benzoicacid;SMR000103278;ChemDiv2_000686;Cambridge id 5348167;Oprea1_291853;MLS000106309;SCHEMBL1001486;CHEMBL1550354;DTXSID60354273;UZMCSTKSVWZMJA-UHFFFAOYSA-N;HMS1370P04;HMS2432C07;BBL013157;MFCD00814149;STK981569;AKOS000114635;KA-0724;BB 0237870;CS-0210305;FT-0742661;EN300-00275;AB00081992-01;A866115;J-510968;Z53035581

Chemical Property of 3-(Pyrrolidin-1-ylsulfonyl)benzoic acid

Chemical Property:

• Melting Point: 149～151℃
• PSA: 83.06000
• LogP: 2.18800
• Storage Temp.: 2-8°C
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 255.05652907
• Heavy Atom Count: 17
• Complexity: 381

Purity/Quality:

97% ^*data from raw suppliers

3-(Pyrrolidin-1-ylsulfonyl)benzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCN(C1)S(=O)(=O)C2=CC=CC(=C2)C(=O)O

Technology Process of 3-(Pyrrolidin-1-ylsulfonyl)benzoic acid

There total 3 articles about 3-(Pyrrolidin-1-ylsulfonyl)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: 82.0%

pyrrolidine (123-75-1) + 3-Carboxybenzenesulfonyl chloride (4025-64-3) → 3-(1-pyrrolidinylsulfonyl)benzenecarboxylic acid (7326-79-6)

Guidance literature:

In dichloromethane; at 20 ℃;

DOI:10.1021/jm4006302

Reference yield:

benzoic acid (65-85-0,8013-63-6) → 3-(1-pyrrolidinylsulfonyl)benzenecarboxylic acid (7326-79-6)

Guidance literature:

Multi-step reaction with 2 steps

1: chlorosulfonic acid / 0 - 110 °C

2: dichloromethane / 20 °C

With chlorosulfonic acid; In dichloromethane;

DOI:10.1002/cmdc.201800180

Reference yield:

→ 3-(1-pyrrolidinylsulfonyl)benzenecarboxylic acid (7326-79-6)

Guidance literature:

upstream raw materials:

pyrrolidine

3-Carboxybenzenesulfonyl chloride

benzoic acid

Downstream raw materials:

3-(pyrrolidine-1-sulfonyl)-benzaldehyde

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