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CAS No.: | 161798-02-3 |
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Name: | Ethyl 2-(3-Cyano-4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate |
Article Data: | 9 |
Molecular Structure: | |
Formula: | C14H12N2O3S |
Molecular Weight: | 288.327 |
Synonyms: | 2-(3-Cyano-4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylicacid ethyl ester; |
EINECS: | 1308068-626-2 |
Density: | 1.38 |
Boiling Point: | 475.3±55.0 °C(Predicted) |
PSA: | 111.19000 |
LogP: | 1.58198 |
ethyl 2‐(3‐formyl‐4‐hydroxyphenyl)‐4‐methylthiazole‐5‐carboxylate
ethyl-2-(3-cyano-4-hydroxy phenyl)-4-methyl thiozole-5-carboxylate
Conditions | Yield |
---|---|
Stage #1: ethyl 2‐(3‐formyl‐4‐hydroxyphenyl)‐4‐methylthiazole‐5‐carboxylate With hydroxylamine hydrochloride In N,N-dimethyl-formamide for 0.5h; Stage #2: With acetyl chloride In N,N-dimethyl-formamide at 90℃; | 99% |
Stage #1: ethyl 2‐(3‐formyl‐4‐hydroxyphenyl)‐4‐methylthiazole‐5‐carboxylate With hydroxylamine hydrochloride In N,N-dimethyl-formamide for 0.5h; Stage #2: With acetyl chloride In N,N-dimethyl-formamide at 90℃; | 99% |
With formic acid; hydroxylamine hydrochloride; sodium acetate at 100 - 105℃; for 10h; | 97.6% |
ethyl 2-[4-(benzyloxy)-3-cyanophenyl]-4-methyl-1,3-thiazole-5-carboxylate
ethyl-2-(3-cyano-4-hydroxy phenyl)-4-methyl thiozole-5-carboxylate
Conditions | Yield |
---|---|
palladium-carbon In tetrahydrofuran; ethanol | |
With hydrogen; palladium on activated charcoal In tetrahydrofuran; ethanol at 20℃; |
ethyl 2-chloro-3-oxo-butyrate
ethyl-2-(3-cyano-4-hydroxy phenyl)-4-methyl thiozole-5-carboxylate
Conditions | Yield |
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Multi-step reaction with 3 steps 1: spirit / 2.5 h / 60 - 65 °C 2: methanesulfonic acid / 10 h / 75 °C 3: hydroxylamine hydrochloride; sodium formate; formic acid / 8 h / 100 °C View Scheme | |
Multi-step reaction with 3 steps 1: ethanol / Reflux 2: phosphorus pentoxide 3: hydroxylamine hydrochloride; sodium acetate; formic acid View Scheme |
(2-(4-hydroxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester)
ethyl-2-(3-cyano-4-hydroxy phenyl)-4-methyl thiozole-5-carboxylate
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: methanesulfonic acid / 10 h / 75 °C 2: hydroxylamine hydrochloride; sodium formate; formic acid / 8 h / 100 °C View Scheme | |
Multi-step reaction with 2 steps 1: phosphorus pentoxide 2: hydroxylamine hydrochloride; sodium acetate; formic acid View Scheme |
4-hydroxythiobenzamide
ethyl-2-(3-cyano-4-hydroxy phenyl)-4-methyl thiozole-5-carboxylate
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: spirit / 2.5 h / 60 - 65 °C 2: methanesulfonic acid / 10 h / 75 °C 3: hydroxylamine hydrochloride; sodium formate; formic acid / 8 h / 100 °C View Scheme | |
Multi-step reaction with 3 steps 1: ethanol / Reflux 2: phosphorus pentoxide 3: hydroxylamine hydrochloride; sodium acetate; formic acid View Scheme |
ethyl-2-(3-cyano-4-hydroxy phenyl)-4-methyl thiozole-5-carboxylate
Conditions | Yield |
---|---|
With hydrogen |
4-(benzyloxy)-3-cyanobenzenecarbothioamide
ethyl-2-(3-cyano-4-hydroxy phenyl)-4-methyl thiozole-5-carboxylate
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: ethanol / 75 °C 2: hydrogen / palladium on activated charcoal / tetrahydrofuran; ethanol / 20 °C View Scheme |
4-benzyloxyisophthalonitrile
ethyl-2-(3-cyano-4-hydroxy phenyl)-4-methyl thiozole-5-carboxylate
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: hydrogenchloride / 1,4-dioxane; N,N-dimethyl-formamide / 60 °C 2: ethanol / 75 °C 3: hydrogen / palladium on activated charcoal / tetrahydrofuran; ethanol / 20 °C View Scheme |
ethyl-2-(3-cyano-4-hydroxy phenyl)-4-methyl thiozole-5-carboxylate
Conditions | Yield |
---|---|
With sodium chlorite In ethanol for 2h; Inert atmosphere; Green chemistry; | 0.69 g |
Isobutyl bromide
ethyl-2-(3-cyano-4-hydroxy phenyl)-4-methyl thiozole-5-carboxylate
2-(3-cyano-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
Conditions | Yield |
---|---|
With potassium carbonate; potassium iodide In ethyl acetate at 65 - 70℃; for 5h; Temperature; Solvent; Reagent/catalyst; | 98.2% |
With potassium carbonate In N,N-dimethyl-formamide at 75℃; for 8h; | 92.9% |
With potassium carbonate In 1-methyl-pyrrolidin-2-one at 90℃; for 3h; | 88% |
With potassium carbonate In 1-methyl-pyrrolidin-2-one at 90℃; for 3h; | 88% |
With potassium carbonate In N,N-dimethyl-formamide at 75℃; for 15h; | 2.28 g |
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The systematic name of Ethyl 2-(3-cyano-4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate is (2E)-2-(3-cyano-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methyl-2,3-dihydro-1,3-thiazole-5-carboxylic acid. With the CAS registry number 161798-02-3, it is also named as 2-(3-Cyano-4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylicacid ethyl ester. The product's category is Pharmaceutical Intermediates. In addition, its molecular formula is C14H12N2O3S and molecular weight is 288.32.
The other characteristics of Ethyl 2-(3-cyano-4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate can be summarized as: (1)#H bond acceptors: 5; (2)#H bond donors: 2; (3)#Freely Rotating Bonds: 1; (4)Polar Surface Area: 115.49Å2; (5)Index of Refraction: 1.701; (6)Molar Refractivity: 65.399 cm3; (7)Molar Volume: 168.979 cm3; (8)Polarizability: 25.926x10-24cm3; (9)Surface Tension: 77.144 dyne/cm; (10)Enthalpy of Vaporization: 67.433 kJ/mol.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C/2C(\C#N)=C/C(=C1/S\C(=C(/N1)C)C(=O)O)\C=C\2
(2)InChI: InChI=1/C12H8N2O3S/c1-6-10(12(16)17)18-11(14-6)7-2-3-9(15)8(4-7)5-13/h2-4,14H,1H3,(H,16,17)/b11-7+
(3)InChIKey: YETZYXMCWPWBML-YRNVUSSQBT
(4)Std. InChI: InChI=1S/C12H8N2O3S/c1-6-10(12(16)17)18-11(14-6)7-2-3-9(15)8(4-7)5-13/h2-4,14H,1H3,(H,16,17)/b11-7+
(5)Std. InChIKey: YETZYXMCWPWBML-YRNVUSSQSA-N