CAS No.160844-75-7,Ethyl 2-(3-cyano-4-isobutoxyphenyl)-4-methyl-5-thiazolecarboxylate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	160844-75-7
Name:	Ethyl 2-(3-cyano-4-isobutoxyphenyl)-4-methyl-5-thiazolecarboxylate
Article Data:	36

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

Synthetic route

: 876918-26-2
5-bromo-2-isobutoxy-benzonitrile

: 20582-55-2
ethyl 4-methylthiazole-5-carboxylate

A: 1240593-43-4
C22H24N2O2

B: 3944-31-8
diethyl 4,4-dimethyl-2,2-bithiazole-5,5-dicarboxylate

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

Conditions

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;

...Expand

: 144060-96-8
2-(3-bromo-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester

: copper(l) cyanide

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

Conditions

Conditions	Yield
With copper(l) iodide In N,N-dimethyl-formamide at 130 - 140℃; for 16h;	98.5%

: 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

: 161798-03-4
2-(3-formyl-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester

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

Conditions

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%

: 876918-26-2
5-bromo-2-isobutoxy-benzonitrile

: 20582-55-2
ethyl 4-methylthiazole-5-carboxylate

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

Conditions

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.

: 20582-55-2
ethyl 4-methylthiazole-5-carboxylate

: 78-83-1
2-methyl-propan-1-ol

: 179897-89-3
5-Bromo-2-fluoro-benzonitrile

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

Conditions

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%

...Expand

: 105-39-5
chloroacetic acid ethyl ester

: 163597-57-7
3-cyanoisobutoxybenzothioamide

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

Conditions

Conditions	Yield
In ethanol at 100℃; for 2h;	85%

: 78-77-3
Isobutyl bromide

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

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

Conditions

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%

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

: 78-77-3
Isobutyl bromide

: 68-12-2, 33513-42-7
N,N-dimethyl-formamide

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

Conditions

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%

...Expand

: 876918-26-2
5-bromo-2-isobutoxy-benzonitrile

: 2-boronic acid-4-methyl-1,3-thiazole-5-carboxylic acid ethyl ester

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

Conditions

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%

Raw Materials

619-72-7

615-58-7

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Specification

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.