900530-68-9|5-(Trifluoromethyl)thiazole-4-carboxylic acid| Ambeed

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Quality Control of [ 900530-68-9 ] Purity: 98% SDS Specification

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NMR

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Product Details of [ 900530-68-9 ]

CAS No. :	900530-68-9
Formula :	C₅H₂F₃NO₂S
M.W :	197.14
SMILES Code :	O=C(C1=C(C(F)(F)F)SC=N1)O
MDL No. :	MFCD09991771
InChI Key :	MESLCUOAZZCUOE-UHFFFAOYSA-N
Pubchem ID :	28875573

Safety of [ 900530-68-9 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338

Application In Synthesis of [ 900530-68-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 900530-68-9 ]

[ 900530-68-9 ] Synthesis Path-Downstream 1~9

1
[ 900530-66-7 ]
[ 900530-68-9 ]

Yield	Reaction Conditions	Operation in experiment
		Dissolve ethyl 5-(trifluoromethyl)-l,3-thiazole-4-carboxylate (900 mg, 4.00 mmol) in dioxane(50 mL) and H2O (5 mL). Add IN NaOH (6 mL) dropwise. Stir mixture for two hours. Concentrate the mixture (~11 mL) under reduced pressure. Acidify with 3N HCl and extract with EtOAc (2 x 30 mL). Combine and dry the organic extracts. Evaporate the solvent to yield the title compound. LC/MS (MH+) 198.02.

References: [1]Bioorganic and Medicinal Chemistry Letters,2010,vol. 20,p. 4359 - 4363.
[2]Patent: WO2006/76646,2006,A2 .Location in patent: Page/Page column 48.

2
[ 900530-68-9 ]
[ 1245523-21-0 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2010,vol. 20,p. 4359 - 4363.

3
[ 900530-68-9 ]
[ 2999-46-4 ]
ethyl 5-[5-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazole-4-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
48%		5-(trif luoromethyl)-1,3-thiazole-4-carboxylic acid (2.00 g, 10.1 mmol) dissolved in 15 ml of THF was treated with 1,1,-carbonyl-diimidazole (1.97 g, 12.2 mmol) and stirred at room temperature. After 1 h ethyl isocyanoacetate (1.2 ml, 11 mmol), dissolved in 15 ml of THF, and a solution of lithium bis(trimethylsilyl)amide in THF (10 ml, 1.0 M, 10 mmol) were added at 0C. The mixture was allowed to warm to room temperature, stirred over 2 days and then concentrated in vacuo. The residue was taken up with ethyl acetate and washed with water. The organic layer was dried and concentrated in vacuo. The crude product was purified by column chromatography (100 g Ultra Snap Cartridge Biotage; eluent ethyl acetate/ cyclohexane, elution gradient 8%→85%). Samples containing the desired product were united, the solvents were evaporated and the residue was dried in vacuum.1.43 g (48 % yield) of the title compound was obtained. LC-MS (Method 7): Rt = 1.62 min; MS (ESIpos): m/z = 293 [M+H]+H-NMR (400 MHz, DMSO-d6) δ [ppm]: 1.086 (7.76), 1.104 (16.00), 1.122 (8.00), 4.148 (2.68), 4.166 (8.12), 4.184 (8.05), 4.201 (2.61), 8.780 (5.87), 9.570 (4.98).
48%		5-(trifluoromethyl)-1 ,3-thiazole-4-carboxylicacid (2.00 g, 10.1 mmol) dissolved in 15 ml of THF was treated with 1 ,1 ,-carbonyl-diimidazole (1 .97 g, 12.2 mmol) and stirred at room temperature. After 1 h ethyl isocyanoacetate (1 .2 ml, 11 mmol), dissolved in 15 ml of THF, and a solution of lithium bis(trimethylsilyl)amide in THF (10 ml, 1.0 M, 10 mmol) were added at 0C. The mixture was allowed to warm to room temperature, stirred over 2 days and then concentrated in vacuo. The residue was taken up with ethyl acetate and washed with water. The organic layer was dried and concentrated in vacuo. The crude product was purified by column chromatography (100 g Ultra Snap Cartridge Biotage; eluent ethyl acetate/ cyclohexane, elution gradient 8%85%). Samples containing the desired product were united, the solvents were evaporated and the residue was dried in vacuum. 1 .43 g (48 % yleld) of the title compound was obtained. LC-MS (Method 7): Rt = 1 .62 min; MS (ESIpos): m/z = 293 [M+H]+ 1H-NMR (400 MHz, DMSO-d6) δ [ppm]: 1 .086 (7.76), 1 .104 (16.00), 1.122 (8.00), 4.148 (2.68), 4.166 (8.12), 4.184 (8.05), 4.201 (2.61), 8.780 (5.87), 9.570 (4.98).

References: [1]Patent: WO2021/94434,2021,A1 .Location in patent: Page/Page column 232.
[2]Patent: WO2021/94436,2021,A1 .Location in patent: Page/Page column 268.

4
[ 900530-68-9 ]
2-amino-1-[5-(trifluoromethyl)-1,3-thiazol-4-yl]ethanone hydrochloride [ No CAS ]