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CAS No.: | 160844-75-7 |
---|---|
Name: | Ethyl 2-(3-cyano-4-isobutoxyphenyl)-4-methyl-5-thiazolecarboxylate |
Article Data: | 36 |
Molecular Structure: | |
Formula: | C18H20N2O3S |
Molecular Weight: | 344.434 |
Synonyms: | Ethyl 2-(3-cyano-4-isobutoxyphenyl)-4-methyl-5-thiazolecarboxylate; |
EINECS: | -0 |
Density: | 1.22 g/cm3 |
Melting Point: | 176 °C |
Boiling Point: | 497.149 °C at 760 mmHg |
Flash Point: | 254.467 °C |
PSA: | 100.45000 |
LogP: | 4.20168 |
5-bromo-2-isobutoxy-benzonitrile
ethyl 4-methylthiazole-5-carboxylate
A
C22H24N2O2
B
diethyl 4,4-dimethyl-2,2-bithiazole-5,5-dicarboxylate
C
2-(3-cyano-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
Conditions | Yield |
---|---|
With di-tert-butyl(cyclohexyl)phosphine; potassium carbonate; palladium dichloride In 5,5-dimethyl-1,3-cyclohexadiene at 140℃; for 24h; Reagent/catalyst; Inert atmosphere; | A n/a B n/a C 100% |
With potassium carbonate; di-tert-butyl(cyclohexyl)phosphine; palladium diacetate In xylene at 120℃; for 5h; Product distribution / selectivity; Inert atmosphere; |
2-(3-bromo-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
2-(3-cyano-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
Conditions | Yield |
---|---|
With copper(l) iodide In N,N-dimethyl-formamide at 130 - 140℃; for 16h; | 98.5% |
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 |
2-(3-formyl-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
2-(3-cyano-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
Conditions | Yield |
---|---|
With ammonium hydroxide; sodium persulfate; sodium iodide; iron(II) chloride In 1,2-dichloro-ethane at 20 - 50℃; for 16h; Reagent/catalyst; Solvent; Temperature; | 98% |
With hydroxylamine hydrochloride; sodium formate In formic acid for 3h; Product distribution / selectivity; Reflux; | 96% |
With formic acid; hydroxylamine hydrochloride; sodium formate at 100℃; for 7h; | 95.2% |
5-bromo-2-isobutoxy-benzonitrile
ethyl 4-methylthiazole-5-carboxylate
2-(3-cyano-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
Conditions | Yield |
---|---|
With di-tert-butyl(cyclohexyl)phosphine; potassium hydrogencarbonate; isobutyric Acid; copper(I) bromide; palladium dichloride In toluene at 25℃; for 21h; Reagent/catalyst; Time; Inert atmosphere; Reflux; | 93% |
With potassium carbonate; di-tert-butyl(cyclohexyl)phosphine; palladium diacetate In xylene at 20℃; for 24.5h; Product distribution / selectivity; Reflux; | 82% |
With di-tert-butyl(cyclohexyl)phosphine; copper(I) bromide dimethylsulfide complex; potassium carbonate; isobutyric Acid; palladium dichloride In 5,5-dimethyl-1,3-cyclohexadiene at 140℃; for 24h; Inert atmosphere; Sealed tube; | 98.2 %Chromat. |
ethyl 4-methylthiazole-5-carboxylate
2-methyl-propan-1-ol
5-Bromo-2-fluoro-benzonitrile
2-(3-cyano-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
Conditions | Yield |
---|---|
Stage #1: 2-methyl-propan-1-ol With potassium tert-butylate In toluene Stage #2: 5-Bromo-2-fluoro-benzonitrile at 20℃; for 2h; Stage #3: ethyl 4-methylthiazole-5-carboxylate With di-tert-butyl(cyclohexyl)phosphine; potassium hydrogencarbonate; isobutyric Acid; copper(I) bromide; palladium dichloride In toluene for 15h; Inert atmosphere; Reflux; | 91% |
chloroacetic acid ethyl ester
3-cyanoisobutoxybenzothioamide
2-(3-cyano-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
Conditions | Yield |
---|---|
In ethanol at 100℃; for 2h; | 85% |
Isobutyl bromide
ethyl 2‐(3‐formyl‐4‐hydroxyphenyl)‐4‐methylthiazole‐5‐carboxylate
2-(3-cyano-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
Conditions | Yield |
---|---|
Stage #1: ethyl 2‐(3‐formyl‐4‐hydroxyphenyl)‐4‐methylthiazole‐5‐carboxylate With hydroxylamine hydrochloride In dimethyl sulfoxide at 40℃; for 0.5h; Stage #2: With acetyl chloride In dimethyl sulfoxide at 70 - 80℃; Stage #3: Isobutyl bromide With potassium carbonate In dimethyl sulfoxide at 20 - 80℃; | 84% |
Stage #1: ethyl 2‐(3‐formyl‐4‐hydroxyphenyl)‐4‐methylthiazole‐5‐carboxylate With hydroxylamine hydrochloride In dimethyl sulfoxide for 0.5h; Stage #2: With acetyl chloride In dimethyl sulfoxide at 70 - 80℃; Stage #3: Isobutyl bromide With potassium carbonate In dimethyl sulfoxide at 70 - 80℃; for 5h; | 84% |
(2-(4-hydroxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester)
Isobutyl bromide
N,N-dimethyl-formamide
2-(3-cyano-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
Conditions | Yield |
---|---|
Stage #1: (2-(4-hydroxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester); Isobutyl bromide; N,N-dimethyl-formamide With potassium carbonate at 90 - 95℃; Stage #2: With trichlorophosphate at 0 - 60℃; for 2h; Stage #3: With ammonia; iodine at 10 - 20℃; for 2h; Temperature; Solvent; | 83% |
5-bromo-2-isobutoxy-benzonitrile
2-(3-cyano-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
Conditions | Yield |
---|---|
With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In 1,4-dioxane; water at 80℃; for 12h; Reagent/catalyst; Temperature; Suzuki Coupling; Inert atmosphere; Green chemistry; | 79% |
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The Ethyl 2-(3-cyano-4-isobutoxyphenyl)-4-methyl-5-thiazolecarboxylate, with the CAS registry number 160844-75-7, is also known as 2-(3-Cyano-4-isobutoxy-phenyl)-4-methyl-thiazole-5-carboxylic acid ethyl ester. This chemical's molecular formula is C18H20N2O3S and molecular weight is 344.43. Its systematic name is called ethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate.
Physical properties of Ethyl 2-(3-cyano-4-isobutoxyphenyl)-4-methyl-5-thiazolecarboxylate:
(1)ACD/LogP: 4.31; (2)ACD/LogD (pH 5.5): 6; (3)ACD/LogD (pH 7.4): 6; (4)ACD/BCF (pH 5.5): 12705; (5)ACD/BCF (pH 7.4): 12706; (6)ACD/KOC (pH 5.5): 30145; (7)ACD/KOC (pH 7.4): 30146; (8)#H bond acceptors: 5; (9)#Freely Rotating Bonds: 7; (10)Index of Refraction: 1.57; (11)Molar Refractivity: 92.567 cm3; (12)Molar Volume: 282.119 cm3; (13)Surface Tension: 53.922 dyne/cm; (14)Density: 1.221 g/cm3; (15)Flash Point: 254.467 °C; (16)Enthalpy of Vaporization: 76.506 kJ/mol; (17)Boiling Point: 497.149 °C at 760 mmHg; (18)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1c(OCC(C)C)ccc(c1)c2nc(c(s2)C(=O)OCC)C
(2)InChI: InChI=1/C18H20N2O3S/c1-5-22-18(21)16-12(4)20-17(24-16)13-6-7-15(14(8-13)9-19)23-10-11(2)3/h6-8,11H,5,10H2,1-4H3
(3)InChIKey: OGAZOYHQFBSRMC-UHFFFAOYAM.