2-{[2-Oxo-2-(4-toluidino)ethyl]sulfanyl}-acetic acid

Base Information

• Chemical Name: 2-{[2-Oxo-2-(4-toluidino)ethyl]sulfanyl}-acetic acid
• CAS No.: 338409-62-4
• Molecular Formula: C₁₁H₁₃NO₃S
• Molecular Weight: 239.295
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID10353276
• Wikidata: Q82130756
• ChEMBL ID: CHEMBL1703974
• Mol file: 338409-62-4.mol

Synonyms:338409-62-4;2-{[2-Oxo-2-(4-toluidino)ethyl]sulfanyl}-acetic acid;2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetic acid;2-([2-OXO-2-(4-TOLUIDINO)ETHYL]SULFANYL)ACETIC ACID;2-{[2-oxo-2-(4-toluidino)ethyl]sulfanyl}acetic acid;2-({[(4-methylphenyl)carbamoyl]methyl}sulfanyl)acetic acid;2-((2-Oxo-2-(P-Tolylamino)ethyl)thio)acetic acid;Oprea1_211961;Oprea1_660971;MLS000714705;CHEMBL1703974;SCHEMBL12585034;DTXSID10353276;HMS1680B16;HMS2670J12;MFCD00202280;AKOS000199403;3H-501S;SMR000274684;CS-0451244;EN300-09751;J-505210;2-{[2-Oxo-2-(4-toluidino)ethyl]sulfanyl}-aceticacid;BRD-K37833675-001-07-5;Z19691836;{[2-(4-Methylanilino)-2-oxoethyl]sulfanyl}acetic acid;({2-[(4-Methylphenyl)amino]-2-oxoethyl}thio)acetic acid

Chemical Property of 2-{[2-Oxo-2-(4-toluidino)ethyl]sulfanyl}-acetic acid

Chemical Property:

• Melting Point: 110-111°C
• PSA: 91.70000
• LogP: 1.82430
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 239.06161445
• Heavy Atom Count: 16
• Complexity: 250

Purity/Quality:

98%min ^*data from raw suppliers

2-{[2-Oxo-2-(4-toluidino)ethyl]sulfanyl}-acetic acid >95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)NC(=O)CSCC(=O)O

Technology Process of 2-{[2-Oxo-2-(4-toluidino)ethyl]sulfanyl}-acetic acid

There total 4 articles about 2-{[2-Oxo-2-(4-toluidino)ethyl]sulfanyl}-acetic 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:

p-toluidine (106-49-0,12221-03-3) → (p-tolylcarbamoyl-methylsulfanyl)-acetic acid (338409-62-4)

Guidance literature:

With chloroform;

Reference yield:

carbamoylsulfanyl-acetic acid p-toluidide (5429-05-0) → (p-tolylcarbamoyl-methylsulfanyl)-acetic acid (338409-62-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 10 percent ammonia

2: alcoholic KOH-solution

With potassium hydroxide; ammonium hydroxide;

DOI:10.1111/1468-0289.00200

Reference yield:

p-toluidine (106-49-0,12221-03-3) → (p-tolylcarbamoyl-methylsulfanyl)-acetic acid (338409-62-4)

Guidance literature:

Multi-step reaction with 3 steps

1: water

2: 10 percent ammonia

3: alcoholic KOH-solution

With potassium hydroxide; ammonium hydroxide; water;

DOI:10.1111/1468-0289.00200

upstream raw materials:

2-mercapto-N-p-tolylacetamide

chloroacetic acid

p-toluidine

carbamoylsulfanyl-acetic acid p-toluidide

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