2-Bromo-4-thiazolecarboxylic acid

Base Information

• Chemical Name: 2-Bromo-4-thiazolecarboxylic acid
• CAS No.: 5198-88-9
• Molecular Formula: C4H2BrNO2S
• Molecular Weight: 208.035
• Hs Code.: 29341000
• European Community (EC) Number: 672-918-5
• DSSTox Substance ID: DTXSID20376810
• Wikidata: Q72512890
• ChEMBL ID: CHEMBL5187638
• Mol file: 5198-88-9.mol

Synonyms:5198-88-9;2-Bromo-4-thiazolecarboxylic acid;2-BROMOTHIAZOLE-4-CARBOXYLIC ACID;2-bromo-1,3-thiazole-4-carboxylic Acid;2-Bromo-thiazole-4-carboxylic acid;4-THIAZOLECARBOXYLIC ACID, 2-BROMO-;MFCD04115729;2-Bromo-4-thiazolecarboxylicacid;2-bromothiazole-4-carboxylicacid;2-bromo-4-carboxythiazole;SCHEMBL252582;CHEMBL5187638;2-bromothiazole-4carboxylic acid;DTXSID20376810;BEGREHRAUWCAHV-UHFFFAOYSA-N;BBL010836;STK633378;AKOS005255282;AB20482;AC-3327;CS-W003188;FS-1426;2-brorno-1,3-thiazole-4-carboxylic acid;SY004497;A7651;AM20100280;B4578;BB 0269498;FT-0600739;2-bromo-4-thiazolecarboxylic acid, AldrichCPR;EN300-118589;J-508551

Chemical Property of 2-Bromo-4-thiazolecarboxylic acid

Chemical Property:

• Vapor Pressure: 1.69E-05mmHg at 25°C
• Melting Point: 212-214 °C
• Boiling Point: 350 °C at 760 mmHg
• PKA: 3.13±0.10(Predicted)
• Flash Point: 165.5 °C
• PSA: 78.43000
• Density: 2.062 g/cm³
• LogP: 1.60380
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 206.89896
• Heavy Atom Count: 9
• Complexity: 132

Purity/Quality:

99% ^*data from raw suppliers

2-Bromothiazole-4-carboxylic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(N=C(S1)Br)C(=O)O

Technology Process of 2-Bromo-4-thiazolecarboxylic acid

There total 4 articles about 2-Bromo-4-thiazolecarboxylic 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: 100.0%

ethyl 2-bromothiazole-4-carboxylate (100367-77-9) → 2-bromothiazole-4-carboxylic Acid (5198-88-9)

Guidance literature:

With lithium hydroxide monohydrate; In tetrahydrofuran; methanol; water; at 20 ℃; for 1.5h;

DOI:10.1021/acs.jmedchem.7b00385

Reference yield: 94.0%

→ 2-bromothiazole-4-carboxylic Acid (5198-88-9)

Guidance literature:

Reference yield:

2-bromo-thiazole-4-carboxylic acid methyl ester (170235-26-4) → 2-bromothiazole-4-carboxylic Acid (5198-88-9)

Guidance literature:

With lithium hydroxide; In tetrahydrofuran;

upstream raw materials:

ethyl 2-bromothiazole-4-carboxylate

2-iodothiazole-4-carboxylic acid ethyl ester

2-bromo-thiazole-4-carboxylic acid methyl ester

Downstream raw materials:

2-bromo-1,3-thiazole-4-carboxamide

2-(2-methoxyphenyl)-4-thiazolecarboxylic acid

2-morpholinothiazole-4-carboxylic acid

2-bromo-N-methoxy-N-methyl-1,3-thiazole-4-carboxamide

Refernces

• 1、 -. "SUBSTITUTED BICYCLIC HETEROARYL COMPOUNDS". Page/Page column 212-213. . Retrieved 2021/04/10.
• 2、 Le, Thuy G.,Kundu, Abhijit,Ghoshal, Atanu,Nguyen, Nghi H.,Preston, Sarah,Jiao, Yaqing,Ruan, Banfeng,Xue, Lian,Huang, Fei,Keiser, Jennifer,Hofmann, Andreas,Chang, Bill C. H.,Garcia-Bustos, Jose,Jabbar, Abdul,Wells, Timothy N. C.,Palmer, Michael J.,Gasser, Robin B.,Baell, Jonathan B.. "Optimization of Novel 1-Methyl-1 H-Pyrazole-5-carboxamides Leads to High Potency Larval Development Inhibitors of the Barber's Pole Worm". . p. 10875 - 10894. Retrieved 2019/01/04.