CAS No.161798-03-4,ETHYL 2-(3-FORMYL-4-ISOBUTOXYPHENYL)-4-METHYLTHIAZOLE-5-CARBOXYLATE Suppliers

Products Categories

Pharmaceutical (209)
Organic Chemicals (37)
Others (25)
Reagent (4)
Materials (3)

Basic Information

Molecular Structure:
CAS No.:	161798-03-4
Name:	ETHYL 2-(3-FORMYL-4-ISOBUTOXYPHENYL)-4-METHYLTHIAZOLE-5-CARBOXYLATE
Article Data:	19

Formula:	C₁₈H₂₁NO₄S
Molecular Weight:	347.435
Synonyms:	ethyl 2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
EINECS:	700-743-7
Density:	1.183
Boiling Point:	495.9 °C at 760 mmHg
Flash Point:	253.7 °C
PSA:	93.73000
LogP:	4.14250

Synthetic route

: 3-formyl-4-isobutoxythiobenzamide

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

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

Conditions

Conditions	Yield
In N,N-dimethyl-formamide at 60℃; for 4h;	97%

: 78-77-3
Isobutyl bromide

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

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

Conditions

Conditions	Yield
With potassium carbonate; potassium iodide In N,N-dimethyl-formamide at 75 - 85℃; for 6h;	94.7%
With potassium carbonate In N,N-dimethyl-formamide at 80℃; for 8h;	90%
With potassium carbonate; potassium iodide In N,N-dimethyl-formamide	90%

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

: 4873-56-7
isobutyl p-toluenesulfonate

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

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide at 100 - 110℃; Temperature;	92.7%

: 16156-53-9
isobutyl methanesulfonate

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

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

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide at 95 - 100℃; Temperature;	85.5%

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

: 24698-43-9
isobutyl benzenesulfonate

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

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide at 95 - 100℃;	84.4%

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

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

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: trifluoroacetic acid / 40 h / Reflux 2: potassium carbonate; N,N-dimethyl-formamide / 4 h / 87 - 93 °C View Scheme
Multi-step reaction with 2 steps 1.1: trifluoroacetic acid / 24 h / 80 °C 1.2: 0.17 h 2.1: potassium carbonate; potassium iodide / N,N-dimethyl-formamide / 5.08 h / 25 - 85 °C View Scheme
Multi-step reaction with 2 steps 1: magnesium chloride; triethylamine / tetrahydrofuran / 0.17 h / Microwave irradiation 2: potassium carbonate / acetonitrile / 0.17 h / Microwave irradiation View Scheme

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

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

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: isopropyl alcohol / 25 - 85 °C 2.1: trifluoroacetic acid / 24 h / 80 °C 2.2: 0.17 h 3.1: potassium carbonate; potassium iodide / N,N-dimethyl-formamide / 5.08 h / 25 - 85 °C View Scheme

: 25984-63-8
4-hydroxythiobenzamide

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

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: isopropyl alcohol / 25 - 85 °C 2.1: trifluoroacetic acid / 24 h / 80 °C 2.2: 0.17 h 3.1: potassium carbonate; potassium iodide / N,N-dimethyl-formamide / 5.08 h / 25 - 85 °C View Scheme
Multi-step reaction with 3 steps 1: phosphoric acid / water; ethanol / 30 - 80 °C 2: sulfuric acid / 60 - 120 °C 3: potassium carbonate / N,N-dimethyl-formamide / 60 - 115 °C View Scheme
Multi-step reaction with 3 steps 1: PPA / 0.25 h / Microwave irradiation 2: magnesium chloride; triethylamine / tetrahydrofuran / 0.17 h / Microwave irradiation 3: potassium carbonate / acetonitrile / 0.17 h / Microwave irradiation View Scheme
Multi-step reaction with 3 steps 1: ethanol / 2 h / Reflux 2: water; trifluoroacetic acid; acetic acid / 2.5 h / 100 °C 3: potassium carbonate; potassium iodide / N,N-dimethyl-formamide View Scheme

: C12H15NO2

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

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: tetrabutylammomium bromide; sodium hypochlorite / ethyl acetate; water / 0 - 5 °C 2: sodium hydrogen sulfide; magnesium(II) chloride hexahydrate / N,N-dimethyl-formamide / 4 h / 80 °C 3: N,N-dimethyl-formamide / 4 h / 60 °C View Scheme

: C12H13NO2

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

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: sodium hydrogen sulfide; magnesium(II) chloride hexahydrate / N,N-dimethyl-formamide / 4 h / 80 °C 2: N,N-dimethyl-formamide / 4 h / 60 °C View Scheme

Raw Materials

609-15-4

78-77-3

Downstream Products

Total:184 Page 1 of 5 1 2 3 4 5 Next>>

Post a RFQ

Cas No.:

Product Name:

Quantity:

Email:

Company name:

Valid Period:

Detailed Requirements:

Enter 15 to 2000 letters.Word count: 0 letters

Attach files(File Format: Jpeg, Jpg, Gif, Png, PDF, PPT, Zip, Rar,Word or Excel Maximum File Size: 3MB)

What can I do for you?
Get Best Price

Get Best Price for 161798-03-4

Specification

The Ethyl 2-(3-formyl-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylate, with its cas register number 161798-03-4, has its systematic name of ethyl 2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate. And it has other names as 5-thiazolecarboxylic acid, 2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-, ethyl ester. This chemical is usually applied in pharmaceutic intermediates, such as being the intermediate of febuxostat.

The physical properties of this chemical could be summarized as: (1)ACD/LogP: 5.65; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.65; (4)ACD/LogD (pH 7.4): 5.65; (5)ACD/BCF (pH 5.5): 11518.86; (6)ACD/BCF (pH 7.4): 11519.49; (7)ACD/KOC (pH 5.5): 28102.09; (8)ACD/KOC (pH 7.4): 28103.63; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 93.73 ; (13)Index of Refraction: 1.566; (14)Molar Refractivity: 95.84 cm³; (15)Molar Volume: 293.6 cm³; (16)Polarizability: 37.99×10^-24 cm³; (17)Surface Tension: 44.5 dyne/cm; (18)Density: 1.183 g/cm³; (19)Flash Point: 253.7 °C; (20)Enthalpy of Vaporization: 76.35 kJ/mol; (21)Boiling Point: 495.9 °C at 760 mmHg; (22)Vapour Pressure: 5.68E-10 mmHg at 25°C.

Additionally, you could convert the following datas information into the molecular structure:
(1)SMILES:O=Cc1c(OCC(C)C)ccc(c1)c2nc(c(s2)C(=O)OCC)C
(2)InChI:InChI=1/C18H21NO4S/c1-5-22-18(21)16-12(4)19-17(24-16)13-6-7-15(14(8-13)9-20)23-10-11(2)3/h6-9,11H,5,10H2,1-4H3
(3)InChIKey:AIQMFFCWDAIGNV-UHFFFAOYAE