3-((4-Methylpiperazin-1-yl)sulfonyl)benzoic acid

Base Information

• Chemical Name: 3-((4-Methylpiperazin-1-yl)sulfonyl)benzoic acid
• CAS No.: 380339-63-9
• Molecular Formula: C12H16N2O4S
• Molecular Weight: 284.336
• Hs Code.: 2935009090
• European Community (EC) Number: 832-919-5
• ChEMBL ID: CHEMBL1390113
• Mol file: 380339-63-9.mol

Synonyms:380339-63-9;3-((4-Methylpiperazin-1-yl)sulfonyl)benzoic acid;3-(4-Methyl-piperazine-1-sulfonyl)-benzoic acid;3-[(4-methylpiperazin-1-yl)sulfonyl]benzoic acid;3-(4-Methyl-1-piperazinylsulfonyl)benzoic Acid;3-(4-methylpiperazin-1-yl)sulfonylbenzoic Acid;3-(4-methylpiperazin-1-ylsulfonyl)benzoic acid;MFCD02725037;Oprea1_191879;MLS000774756;SCHEMBL3824747;CHEMBL1390113;VJVSNPXBBRHNRF-UHFFFAOYSA-N;HMS2770O09;AC6040;STL199161;AKOS000115015;SMR000365480;SY005288;C-(10-Chloro-anthracen-9-yl)-methylamine;CS-0307449;FT-0732569;EN300-00491;3-((4-Methylpiperazin-1-yl)sulfonyl)benzoicacid;A873950;Z53035343

Chemical Property of 3-((4-Methylpiperazin-1-yl)sulfonyl)benzoic acid

Chemical Property:

• PSA: 3.24000
• LogP: 2.37150
• XLogP3: -1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 284.08307817
• Heavy Atom Count: 19
• Complexity: 424

Purity/Quality:

97% ^*data from raw suppliers

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)O

Technology Process of 3-((4-Methylpiperazin-1-yl)sulfonyl)benzoic acid

There total 3 articles about 3-((4-Methylpiperazin-1-yl)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: 35.3%

1-methyl-piperazine (109-01-3) + 3-Carboxybenzenesulfonyl chloride (4025-64-3) → 3-((4-methylpiperazin-1-yl)sulfonyl)benzoic acid (380339-63-9)

Guidance literature:

With potassium carbonate; In tetrahydrofuran; at 20 ℃; for 12h;

Reference yield:

benzoic acid (65-85-0,8013-63-6) → 3-((4-methylpiperazin-1-yl)sulfonyl)benzoic acid (380339-63-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 2 h / 150 °C / Inert atmosphere

2: ethyl acetate / 0 - 20 °C / Inert atmosphere

In ethyl acetate;

DOI:10.1002/ardp.201500082

Reference yield:

→ 3-((4-methylpiperazin-1-yl)sulfonyl)benzoic acid (380339-63-9)

Guidance literature:

upstream raw materials:

1-methyl-piperazine

3-Carboxybenzenesulfonyl chloride

benzoic acid

Downstream raw materials:

methyl 3-((4-methylpiperazin-1-yl)sulfonyl)benzoate

(E)-N'-(1-(5-chloro-2-hydroxyphenyl)ethylidene)-3-((4-methylpiperazin-1-yl)sulfonyl)benzohydrazide

3-((4-methylpiperazin-1-yl)sulfonyl)benzohydrazide

C₃₀H₃₈N₄O₄S

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