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| CAS No.: | 161798-03-4 |
|---|---|
| Name: | ETHYL 2-(3-FORMYL-4-ISOBUTOXYPHENYL)-4-METHYLTHIAZOLE-5-CARBOXYLATE |
| Molecular Structure: | |
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| 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 |
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- 82993-81-5D-threo-Ritalinic acid hydrochloride
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- 73441-42-6METHYL-5-CHLORO-2,2-DIMETHYLVALERATE
- 211914-50-0N-[[2-[[[4-(Aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-(2-pyridinyl)-beta-alanine ethyl ester hydrochloride
- 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 |
- 161798-03-4
2-(3-formyl-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
| 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 |
- 161798-03-4
2-(3-formyl-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
| 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 |
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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