4-Methyl-2-phenyl-1,3-thiazole-5-carboxylic acid

Base Information

• Chemical Name: 4-Methyl-2-phenyl-1,3-thiazole-5-carboxylic acid
• CAS No.: 33763-20-1
• Molecular Formula: C11H9NO2S
• Molecular Weight: 219.264
• Hs Code.: 29349990
• European Community (EC) Number: 692-250-8
• DSSTox Substance ID: DTXSID70352189
• Nikkaji Number: J2.839.202H
• Wikidata: Q72495401
• ChEMBL ID: CHEMBL1374129
• Mol file: 33763-20-1.mol

Synonyms:33763-20-1;4-methyl-2-phenyl-1,3-thiazole-5-carboxylic acid;4-Methyl-2-phenylthiazole-5-carboxylic acid;4-Methyl-2-phenyl-thiazole-5-carboxylic acid;MFCD00141955;5-thiazolecarboxylic acid, 4-methyl-2-phenyl-;4-methyl-2-phenyl-5-thiazolecarboxylic acid;Maybridge1_008941;2-phenyl-4-methylthiazole-5-carboxylic acid;MLS000716165;SCHEMBL1327631;CHEMBL1374129;HMS566O09;AMY1645;DTXSID70352189;CRSMRBYEBHOYRM-UHFFFAOYSA-N;HMS2644L21;BBL028271;STK862381;AKOS000268957;12F-322S;SMR000277682;4-Methyl-2-phenylthiazole-5-carboxylicacid;BB 0238163;CS-0072661;EU-0006662;FT-0680059;EN300-13644;D71256;SR-01000449571;J-515725;SR-01000449571-1;BRD-K20401364-001-07-6;Z90666966;F0804-1563;4-methyl-2-phenyl-1,3-thiazole-5-carboxylic acid, AldrichCPR

Chemical Property of 4-Methyl-2-phenyl-1,3-thiazole-5-carboxylic acid

Chemical Property:

• Vapor Pressure: 6.02E-08mmHg at 25°C
• Melting Point: 210-212°C
• Boiling Point: 424 °C at 760 mmHg
• PKA: 1.20±0.37(Predicted)
• Flash Point: 210.3 °C
• PSA: 78.43000
• Density: 1.319 g/cm³
• LogP: 2.81670
• Storage Temp.: 2-8°C
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 219.03539970
• Heavy Atom Count: 15
• Complexity: 241

Purity/Quality:

97% ^*data from raw suppliers

4-Methyl-2-phenyl-1,3-thiazole-5-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 22-26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(SC(=N1)C2=CC=CC=C2)C(=O)O
• Uses: 4-Methyl-2-phenyl-1,3-thiazole-5-carboxylic Acid is a useful reagent in Pd-catalyzed decarboxylative C-H cross-coupling of oxazoles and thiazoles.

Technology Process of 4-Methyl-2-phenyl-1,3-thiazole-5-carboxylic acid

There total 10 articles about 4-Methyl-2-phenyl-1,3-thiazole-5-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: 97.0%

4-methyl-2-phenyl-thiazole-5-carboxylic acid ethyl ester (53715-64-3) → 4-methyl-2-(phenyl)-1,3-thiazol-5-carboxylic acid (33763-20-1)

Guidance literature:

With sodium hydroxide; In ethanol; water; for 4h; Reflux;

DOI:10.1016/j.ejmech.2019.07.002

Reference yield: 67.0%

4-methyl-2-phenyl-thiazole-5-carbonyl chloride (54001-18-2) → 4-methyl-2-(phenyl)-1,3-thiazol-5-carboxylic acid (33763-20-1)

Guidance literature:

4-methyl-2-phenyl-thiazole-5-carbonyl chloride; With sodium hydroxide;

With hydrogenchloride; In water;

Reference yield:

benzenecarbothioamide (2227-79-4) → 4-methyl-2-(phenyl)-1,3-thiazol-5-carboxylic acid (33763-20-1)

Guidance literature:

Multi-step reaction with 2 steps

1: ethanol / 24 h / Heating

2: 93 percent / NaOH / ethanol; H₂O / 1.5 h / 85 °C

With sodium hydroxide; In ethanol; water;

DOI:10.1021/jm058056x

upstream raw materials:

benzenecarbothioamide

ethyl 2-chloro-3-oxo-butyrate

4-methyl-2-phenyl-thiazole-5-carboxylic acid ethyl ester

2-Phenyl-4-methyl-thiazol-5-yl-glykolsaeure

Downstream raw materials:

4-methyl-2-phenyl-thiazole

4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylic acid

4-methyl-2-phenyl-thiazole-5-carbonyl chloride

4-(3-hydroxypentyl)-2-phenylthiazole-5-carboxylic acid

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