4-(Azepan-1-ylsulfonyl)benzoic acid

Base Information

• Chemical Name: 4-(Azepan-1-ylsulfonyl)benzoic acid
• CAS No.: 17420-68-7
• Molecular Formula: C₁₃H₁₇NO₄S
• Molecular Weight: 283.348
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID90357696
• Wikidata: Q82137722
• ChEMBL ID: CHEMBL1363659
• Mol file: 17420-68-7.mol

Synonyms:4-(azepan-1-ylsulfonyl)benzoic acid;17420-68-7;4-(azepane-1-sulfonyl)benzoic acid;4-(Azepane-1-sulfonyl)-benzoic acid;SMR000122946;Oprea1_114280;Oprea1_490059;MLS000068612;CHEMBL1363659;DTXSID90357696;HMS2374N10;4-(azepan-1-ylsulfonyl)benzoicacid;MFCD02596543;STK803571;AKOS000112050;BB 0237919;CS-0218213;FT-0683630;EN300-00385;METHYL3-(2-BROMOETHOXY)BENZENECARBOXYLATE;Z53035336

Chemical Property of 4-(Azepan-1-ylsulfonyl)benzoic acid

Chemical Property:

• Vapor Pressure: 1.21E-09mmHg at 25°C
• Boiling Point: 470.1°C at 760 mmHg
• Flash Point: 238.1°C
• PSA: 83.06000
• LogP: 2.96820
• Storage Temp.: 2-8°C
• 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: 399

Purity/Quality:

98%min ^*data from raw suppliers

4-[(Hexahydro-1H-azepin-1-yl)sulfonyl]benzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)O
• Uses: 4-[(Hexahydro-1H-azepin-1-yl)sulfonyl]benzoic Acid can be used in biological study of method using lifespan-?altering compounds for altering the lifespan of eukaryotic organisms, and screening for such compounds.

Technology Process of 4-(Azepan-1-ylsulfonyl)benzoic acid

There total 5 articles about 4-(Azepan-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: 95.5%

→ 4-(azepan-1-ylsulfonyl)benzoic acid (17420-68-7)

Guidance literature:

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

Reference yield: 95.0%

4-(azepane-1-sulfonyl)benzoic acid ethyl ester → 4-(azepan-1-ylsulfonyl)benzoic acid (17420-68-7)

Guidance literature:

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

DOI:10.1016/j.ejmech.2022.114145

Reference yield:

4-ethoxycarbonylbenzenesulfonyl chloride (10486-51-8) → 4-(azepan-1-ylsulfonyl)benzoic acid (17420-68-7)

Guidance literature:

Multi-step reaction with 2 steps

1: triethylamine / dichloromethane / 5 h / 20 °C / Inert atmosphere; Cooling with ice

2: lithium hydroxide monohydrate / methanol; water / 2 h / 20 °C

With lithium hydroxide monohydrate; triethylamine; In methanol; dichloromethane; water;

DOI:10.1016/j.ejmech.2022.114145

upstream raw materials:

hexamethylene imine

p-carboxyphenylsulfonyl chloride

4-ethoxycarbonylbenzenesulfonyl chloride

Refernces

• 1、 -. "Diaryl 2- amide-substituted thiophene imide ester compound as well as preparation method and application thereof (by machine translation)". Paragraph 0462; 0466; 0469-0470; 0491; 0495; 0498-0499. . Retrieved 2020/02/17.