4-Methyl-3-(piperidine-1-sulfonyl)benzoic acid

Base Information

• Chemical Name: 4-Methyl-3-(piperidine-1-sulfonyl)benzoic acid
• CAS No.: 300383-07-7
• Molecular Formula: C13H17NO4S
• Molecular Weight: 283.34300
• Hs Code.: 2935009090
• European Community (EC) Number: 673-320-7
• DSSTox Substance ID: DTXSID80366075
• Wikidata: Q82151150
• ChEMBL ID: CHEMBL246712
• Mol file: 300383-07-7.mol

Synonyms:300383-07-7;4-Methyl-3-(piperidine-1-sulfonyl)benzoic acid;4-methyl-3-(piperidin-1-ylsulfonyl)benzoic acid;4-Methyl-3-(piperidine-1-sulfonyl)-benzoic acid;4-methyl-3-piperidin-1-ylsulfonylbenzoic acid;Cambridge id 5314222;Oprea1_473751;Oprea1_573336;CHEMBL246712;SCHEMBL4719951;DTXSID80366075;MFCD00625729;AKOS000121819;SB43371;AS-55149;CS-0307445;EU-0034654;EN300-00439;4-methyl-3-(1-piperidinylsulfonyl)benzoic acid;4-methyl-3-(piperidin-1-ylsulfonyl)benzoicacid;4-Methyl-3-(piperidine-1-sulfonyl)benzoicacid;Y10235;AB00080259-01;A876327;SR-01000399038;SR-01000399038-1;Z56792771

Chemical Property of 4-Methyl-3-(piperidine-1-sulfonyl)benzoic acid

Chemical Property:

• Melting Point: 179-181°C
• PSA: 83.06000
• LogP: 2.88650
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 283.08782920
• Heavy Atom Count: 19
• Complexity: 422

Purity/Quality:

97% ^*data from raw suppliers

4-Methyl-3-(1-piperidinylsulfonyl)benzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)N2CCCCC2

Technology Process of 4-Methyl-3-(piperidine-1-sulfonyl)benzoic acid

There total 2 articles about 4-Methyl-3-(piperidine-1-sulfonyl)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: 52.0%

piperidine (110-89-4) + 3-(chlorosulfonyl)-4-methylbenzoic acid (2548-29-0) → 4-methyl-3-(piperidine-1-sulfonyl)-benzoic acid (300383-07-7)

Guidance literature:

In acetonitrile; at 0 - 20 ℃;

Reference yield:

p-Toluic acid (99-94-5) → 4-methyl-3-(piperidine-1-sulfonyl)-benzoic acid (300383-07-7)

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: 58.0%

4-methyl-3-(piperidine-1-sulfonyl)-benzoic acid (300383-07-7) + sulfanilamide (63-74-1) → 4-methyl-3-(piperidin-1-ylsulfonyl)-N-(4-sulfamoylphenyl)benzamide

Guidance literature:

With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In N,N-dimethyl-formamide; at 20 ℃;

DOI:10.1002/cmdc.201800180

upstream raw materials:

piperidine

3-(chlorosulfonyl)-4-methylbenzoic acid

p-Toluic acid

Downstream raw materials:

C₁₃H₁₆ClNO₃S

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