1-(Phenylsulfonyl)piperidine-3-carboxylic acid

Base Information

• Chemical Name: 1-(Phenylsulfonyl)piperidine-3-carboxylic acid
• CAS No.: 321970-54-1
• Molecular Formula: C12H15NO4S
• Molecular Weight: 269.321
• European Community (EC) Number: 818-581-1
• DSSTox Substance ID: DTXSID50377855
• ChEMBL ID: CHEMBL1881802
• Mol file: 321970-54-1.mol

Synonyms:1-(phenylsulfonyl)piperidine-3-carboxylic acid;321970-54-1;1-(benzenesulfonyl)piperidine-3-carboxylic acid;1-Benzenesulfonyl-piperidine-3-carboxylic acid;MFCD00722037;ChemDiv3_001148;Oprea1_629049;Oprea1_695732;MLS000713491;SCHEMBL610121;CHEMBL1881802;DTXSID50377855;JKVDTLWEIJKWGT-UHFFFAOYSA-N;HMS1476E04;HMS2628L10;WMA97054;BBL028895;CCG-16043;STK312475;AKOS000112089;AKOS016039052;IDI1_020114;NCGC00172942-01;SMR000272972;VS-09021;1-Benzenesulfonylpiperidine-3-carboxylic acid;1-phenylsulfonylpiperidine-3-carboxylic acid;BB 0238610;EU-0003578;1-(phenylsulfonyl)piperidine-3-carboxylicacid;EN300-00359;1-(phenylsulfonyl)-3-piperidinecarboxylic acid;C80062;1-(phenylsulfonyl) piperidine-3-carboxylic acid;BRD-A03601741-001-01-1;Z45543244;F0306-0031;794533-78-1

Chemical Property of 1-(Phenylsulfonyl)piperidine-3-carboxylic acid

Chemical Property:

• PSA: 83.06000
• LogP: 2.19060
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 269.07217913
• Heavy Atom Count: 18
• Complexity: 395

Purity/Quality:

NLT 98% ^*data from raw suppliers

1-(Phenylsulfonyl)piperidine-3-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC(CN(C1)S(=O)(=O)C2=CC=CC=C2)C(=O)O

Technology Process of 1-(Phenylsulfonyl)piperidine-3-carboxylic acid

There total 2 articles about 1-(Phenylsulfonyl)piperidine-3-carboxylic 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: 97.83%

benzenesulfonyl chloride (98-09-9) + nipecotic acid (498-95-3,262853-93-0) → 1-(phenylsulfonyl)piperidine-3-carboxylic acid (321970-54-1)

Guidance literature:

nipecotic acid; With sodium carbonate; In water; at 0 ℃; for 0.166667h;

benzenesulfonyl chloride; In water; at 0 - 20 ℃;

With hydrogenchloride; In water; at 0 - 5 ℃; for 0.25 - 0.5h; pH=3;

Reference yield:

C19H21NO4S → 1-(phenylsulfonyl)piperidine-3-carboxylic acid (321970-54-1)

Guidance literature:

With hydrogen; palladium on activated charcoal;

Reference yield: 95.14%

methanol (67-56-1) + 1-(phenylsulfonyl)piperidine-3-carboxylic acid (321970-54-1) → 1-benzenesulfonyl-piperidine-3-carboxylic acid methyl ester (1040877-93-7)

Guidance literature:

With thionyl chloride; at 0 - 20 ℃; Heating / reflux;

upstream raw materials:

benzenesulfonyl chloride

nipecotic acid

Downstream raw materials:

1-benzenesulfonyl-piperidine-3-carboxylic acid methyl ester

C₂₄H₂₀F₃N₅O₄S₂

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