4-(Piperidine-1-sulfonyl)-benzoic acid

Base Information

• Chemical Name: 4-(Piperidine-1-sulfonyl)-benzoic acid
• CAS No.: 10252-83-2
• Molecular Formula: C12H15NO4S
• Molecular Weight: 269.321
• Hs Code.: 2935009090
• European Community (EC) Number: 870-507-7
• DSSTox Substance ID: DTXSID50353614
• Nikkaji Number: J1.428.525C
• Wikidata: Q82131311
• Mol file: 10252-83-2.mol

Synonyms:10252-83-2;4-(Piperidine-1-sulfonyl)-benzoic acid;4-(piperidin-1-ylsulfonyl)benzoic acid;4-(piperidine-1-sulfonyl)benzoic acid;4-piperidin-1-ylsulfonylbenzoic acid;MFCD01033230;4-(piperidylsulfonyl)benzoic acid;4-(Piperidin-1-ylsulfonyl)benzoicacid;Oprea1_121208;Oprea1_394739;CBDivE_003764;IFLab1_000591;SCHEMBL1832051;DTXSID50353614;UQNINMUUJYRESG-UHFFFAOYSA-N;HMS1413K19;STK863542;AKOS000114248;SB43683;IDI1_008810;BB 0220571;EN300-00394;4-(1-Piperidinylsulfonyl)benzoic acid, AldrichCPR;A896785;Z53033942;F0146-0013;F1386-0330

Chemical Property of 4-(Piperidine-1-sulfonyl)-benzoic acid

Chemical Property:

• Vapor Pressure: 3.04E-09mmHg at 25°C
• Melting Point: 262 °C(Solv: acetone (67-64-1); methanol (67-56-1))
• Boiling Point: 459.6 °C at 760 mmHg
• PKA: 3.69±0.10(Predicted)
• Flash Point: 231.8 °C
• PSA: 83.06000
• Density: 1.364 g/cm³
• LogP: 2.57810
• Storage Temp.: 2-8°C
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 269.07217913
• Heavy Atom Count: 18
• Complexity: 387

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-(Piperidine-1-sulfonyl)-benzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)O

Technology Process of 4-(Piperidine-1-sulfonyl)-benzoic acid

There total 6 articles about 4-(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: 95.0%

4-(piperidine-1-sulfonyl)benzoic acid methyl ester (577752-97-7) → 4-(piperidin-1-ylsulfonyl)benzoic acid (10252-83-2)

Guidance literature:

With lithium hydroxide monohydrate; In methanol; water; at 20 ℃; for 2h;

DOI:10.1016/j.ejmech.2022.114145

Reference yield: 86.8%

→ 4-(piperidin-1-ylsulfonyl)benzoic acid (10252-83-2)

Guidance literature:

With water; sodium hydroxide; In N,N-dimethyl-formamide; at 80 ℃; for 4h;

Reference yield: 84.0%

piperidine (110-89-4) + p-carboxyphenylsulfonyl chloride (10130-89-9) → 4-(piperidin-1-ylsulfonyl)benzoic acid (10252-83-2)

Guidance literature:

In tetrahydrofuran; at 0 - 20 ℃;

DOI:10.1002/cmdc.201900053

upstream raw materials:

piperidine

p-carboxyphenylsulfonyl chloride

4-chlorosulfonyl-benzoic acid methyl ester

4-(piperidine-1-sulfonyl)benzoic acid methyl ester

Downstream raw materials:

4-(1-piperidinylsulfonyl)benzoyl chloride

Refernces

• 1、 Naclerio, George A.,Karanja, Caroline W.,Opoku-Temeng, Clement,Sintim, Herman O.. "Antibacterial Small Molecules That Potently Inhibit Staphylococcus aureus Lipoteichoic Acid Biosynthesis". . p. 1000 - 1004. Retrieved 2019.
• 2、 Shukla, Nikunj M.,Chan, Michael,Lao, Fitzgerald S.,Chu, Paul J.,Belsuzarri, Masiel,Yao, Shiyin,Nan, Jason,Sato-Kaneko, Fumi,Saito, Tetsuya,Hayashi, Tomoko,Corr, Maripat,Carson, Dennis A.,Cottam, Howard B.. "Structure-activity relationship studies in substituted sulfamoyl benzamidothiazoles that prolong NF-κB activation". . . Retrieved 2021/07/19.
• 3、 -. "VACCINE ADJUVANT". Page/Page column 69. . Retrieved 2020/06/10.