2-Hydroxy-5-(methylsulfanyl)benzoic acid

Base Information

• Chemical Name: 2-Hydroxy-5-(methylsulfanyl)benzoic acid
• CAS No.: 32318-42-6
• Molecular Formula: C8H8 O3 S
• Molecular Weight: 184.216
• Hs Code.: 2930909090
• European Community (EC) Number: 630-927-1
• DSSTox Substance ID: DTXSID60344492
• Nikkaji Number: J124.124I
• ChEMBL ID: CHEMBL3126334
• Mol file: 32318-42-6.mol

Synonyms:32318-42-6;2-Hydroxy-5-(methylsulfanyl)benzoic acid;2-hydroxy-5-(methylthio)benzoic acid;2-hydroxy-5-methylsulfanylbenzoic acid;Benzoic acid, 2-hydroxy-5-(methylthio)-;Salicylic acid, 5-(methylthio)-;5-(methylthio)salicylic acid;CHEMBL3126334;5-(METHYLTHIO)-SALICYLIC ACID;5-(METHYLTHIO)SALICYLIC ACID);3R6;SCHEMBL3187695;DTXSID60344492;2-hydroxy-5-(methylthio)benzoicacid;5-methylthio-2-hydroxy-benzoic acid;BDBM50449368;AKOS022641649;AT20799;2-Hydroxy-5-(methylsulfanyl)benzoic acid #;CS-0215898;FT-0759001;EN300-307398;Q27454059;Z1255431342

Chemical Property of 2-Hydroxy-5-(methylsulfanyl)benzoic acid

Chemical Property:

• Vapor Pressure: 7.31E-06mmHg at 25°C
• Refractive Index: 1.656
• Boiling Point: 361.7°C at 760 mmHg
• Flash Point: 172.5°C
• PSA: 82.83000
• Density: 1.43g/cm³
• LogP: 1.81230
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 184.01941529
• Heavy Atom Count: 12
• Complexity: 172

Purity/Quality:

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

2-Hydroxy-5-(methylthio)-benzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CSC1=CC(=C(C=C1)O)C(=O)O
• Uses: 2-Hydroxy-5-(methylthio)-benzoic acid is used in biological studies to evaluate the pharmcological activity and the therapeutic use in fragment based discovery of potent inhibitors of anti-apoptotic MCL-1 protein.

Technology Process of 2-Hydroxy-5-(methylsulfanyl)benzoic acid

There total 3 articles about 2-Hydroxy-5-(methylsulfanyl)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:

→ 2-hydroxy-45-methylsulfanylbenzoic acid (32318-42-6)

Guidance literature:

With sodium hydroxide; nachfolgend Schuetteln mit Dimethylsulfat;

Reference yield:

Dimethyldisulphide (624-92-0) + 5-bromosalicyclic acid (89-55-4) → 2-hydroxy-45-methylsulfanylbenzoic acid (32318-42-6)

Guidance literature:

With tert.-butyl lithium; multistep reaction; other salicylic acids;

DOI:10.1021/jo00067a048

Reference yield:

→ 2-hydroxy-45-methylsulfanylbenzoic acid (32318-42-6)

Guidance literature:

4-Methylthiophenol, KOH, CO2, Δ;

upstream raw materials:

Dimethyldisulphide

5-bromosalicyclic acid

Downstream raw materials:

methyl 5-(methylthio)salicylate

2-hydroxy-5-methylsulfanyl-N-(1⁽²⁾H-tetrazol-5-yl)-benzamide

2-hydroxymethyl-4-methylsulfanylphenol

ethyl 5-methylthio-2-ethoxybenzoate

Refernces

• 1、 Rotger, M. Carmen,Costa, Antoni,Saa, Jose M.. "Lithiation of Polyhydric Compounds. Salicylic Acids". . p. 4083 - 4087. Retrieved 2007/10/02.