2-(4-Chlorobenzyl)-1,3-thiazole-4-carboxylic acid

Base Information

• Chemical Name: 2-(4-Chlorobenzyl)-1,3-thiazole-4-carboxylic acid
• CAS No.: 477872-93-8
• Molecular Formula: C13H12ClNO2S
• Molecular Weight: 253.709
• Hs Code.: 2934100090
• European Community (EC) Number: 868-642-1
• Mol file: 477872-93-8.mol

Synonyms:477872-93-8;2-(4-chlorobenzyl)-1,3-thiazole-4-carboxylic acid;2-(4-Chlorobenzyl)thiazole-4-carboxylic acid;2-[(4-chlorophenyl)methyl]-1,3-thiazole-4-carboxylic Acid;Oprea1_580566;SCHEMBL3327057;CUA87293;MFCD02102514;AKOS005069818;2-(4-Chlorobenzyl)thiazole-4-carboxylicacid;EN300-37184;1R-1532;Z381059696

Chemical Property of 2-(4-Chlorobenzyl)-1,3-thiazole-4-carboxylic acid

Chemical Property:

• Melting Point: 193～195℃
• PSA: 78.43000
• LogP: 3.08550
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 252.9964274
• Heavy Atom Count: 16
• Complexity: 256

Purity/Quality:

98%min ^*data from raw suppliers

2-(4-Chlorobenzyl)thiazole-4-carboxylicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1CC2=NC(=CS2)C(=O)O)Cl

Technology Process of 2-(4-Chlorobenzyl)-1,3-thiazole-4-carboxylic acid

There total 4 articles about 2-(4-Chlorobenzyl)-1,3-thiazole-4-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:

ethyl 2-(4-chlorobenzyl)thiazole-4-carboxylate → 2-(4-chloro-benzyl)-thiazole-4-carboxylic acid (477872-93-8)

Guidance literature:

With lithium hydroxide monohydrate; In tetrahydrofuran; methanol; at 80 ℃; for 12h;

DOI:10.1016/j.bmcl.2021.127846

Reference yield:

4-chlorophenylacetic Acid (1878-66-6) → 2-(4-chloro-benzyl)-thiazole-4-carboxylic acid (477872-93-8)

Guidance literature:

Multi-step reaction with 5 steps

1: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane / 2 h / 20 °C

2: ammonia / tetrahydrofuran / 12 h / 20 °C

3: Lawessons reagent / tetrahydrofuran / 12 h / 80 °C

4: ethanol / 6 h / 80 °C

5: lithium hydroxide monohydrate / tetrahydrofuran; methanol / 12 h / 80 °C

With Lawessons reagent; oxalyl dichloride; lithium hydroxide monohydrate; ammonia; N,N-dimethyl-formamide; In tetrahydrofuran; methanol; ethanol; dichloromethane;

DOI:10.1016/j.bmcl.2021.127846

Reference yield:

4-chlorophenacetyl chloride (25026-34-0) → 2-(4-chloro-benzyl)-thiazole-4-carboxylic acid (477872-93-8)

Guidance literature:

Multi-step reaction with 4 steps

1: ammonia / tetrahydrofuran / 12 h / 20 °C

2: Lawessons reagent / tetrahydrofuran / 12 h / 80 °C

3: ethanol / 6 h / 80 °C

4: lithium hydroxide monohydrate / tetrahydrofuran; methanol / 12 h / 80 °C

With Lawessons reagent; lithium hydroxide monohydrate; ammonia; In tetrahydrofuran; methanol; ethanol;

DOI:10.1016/j.bmcl.2021.127846

upstream raw materials:

4-chlorophenylacetic Acid

4-chlorophenacetyl chloride

2-(4-chlorophenyl)acetamide

Downstream raw materials:

2-(4-chloro-benzyl)-thiazole-4-carboxylic acid [5-chloro-2-(5-oxo-2,5-dihydro-[1,2,4]oxadiazol-3-yl)-phenyl]-amide

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