CAS No.161798-02-3,Ethyl 2-(3-Cyano-4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	161798-02-3
Name:	Ethyl 2-(3-Cyano-4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
Article Data:	9

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

Synthetic route

: 161798-01-2
ethyl 2‐(3‐formyl‐4‐hydroxyphenyl)‐4‐methylthiazole‐5‐carboxylate

: 161798-02-3
ethyl-2-(3-cyano-4-hydroxy phenyl)-4-methyl thiozole-5-carboxylate

Conditions

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%

: 934470-15-2
ethyl 2-[4-(benzyloxy)-3-cyanophenyl]-4-methyl-1,3-thiazole-5-carboxylate

: 161798-02-3
ethyl-2-(3-cyano-4-hydroxy phenyl)-4-methyl thiozole-5-carboxylate

Conditions

Conditions	Yield
palladium-carbon In tetrahydrofuran; ethanol
With hydrogen; palladium on activated charcoal In tetrahydrofuran; ethanol at 20℃;

: 609-15-4
ethyl 2-chloro-3-oxo-butyrate

: 161798-02-3
ethyl-2-(3-cyano-4-hydroxy phenyl)-4-methyl thiozole-5-carboxylate

Conditions

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

: 161797-99-5
(2-(4-hydroxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester)

: 161798-02-3
ethyl-2-(3-cyano-4-hydroxy phenyl)-4-methyl thiozole-5-carboxylate

Conditions

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

: 25984-63-8
4-hydroxythiobenzamide

: 161798-02-3
ethyl-2-(3-cyano-4-hydroxy phenyl)-4-methyl thiozole-5-carboxylate

Conditions

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

: C19H18N2O5S

: 161798-02-3
ethyl-2-(3-cyano-4-hydroxy phenyl)-4-methyl thiozole-5-carboxylate

Conditions

Conditions	Yield
With hydrogen

: 934470-14-1
4-(benzyloxy)-3-cyanobenzenecarbothioamide

: 161798-02-3
ethyl-2-(3-cyano-4-hydroxy phenyl)-4-methyl thiozole-5-carboxylate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: ethanol / 75 °C 2: hydrogen / palladium on activated charcoal / tetrahydrofuran; ethanol / 20 °C View Scheme

: 206533-18-8
4-benzyloxyisophthalonitrile

: 161798-02-3
ethyl-2-(3-cyano-4-hydroxy phenyl)-4-methyl thiozole-5-carboxylate

Conditions

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

: C14H14N2O3S

: 161798-02-3
ethyl-2-(3-cyano-4-hydroxy phenyl)-4-methyl thiozole-5-carboxylate

Conditions

Conditions	Yield
With sodium chlorite In ethanol for 2h; Inert atmosphere; Green chemistry;	0.69 g

: 78-77-3
Isobutyl bromide

: 161798-02-3
ethyl-2-(3-cyano-4-hydroxy phenyl)-4-methyl thiozole-5-carboxylate

: 160844-75-7
2-(3-cyano-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester

Conditions

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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Specification

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