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Cas Database |
| Name |
Ethyl 2-(4-hydroxyphenyl)-4-methylthiazole-5-carboxylate |
EINECS | -0 |
| CAS No. | 161797-99-5 | Density | 1.275 g/cm3 |
| PSA | 87.66000 | LogP | 3.00080 |
| Solubility | N/A | Melting Point |
180 °C |
| Formula | C13H13NO3S | Boiling Point | 426.819 °C at 760 mmHg |
| Molecular Weight | 263.317 | Flash Point | 211.933 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
2-(4-Hydroxyphenyl)-4-methylthiazole-5-carboxylicacid ethyl ester;Ethyl 2-(4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate; |
Article Data | 20 |
Ethyl 2-(4-hydroxyphenyl)-4-methylthiazole-5-carboxylate Synthetic route
- 25984-63-8
4-hydroxythiobenzamide
- 609-15-4
ethyl 2-chloro-3-oxo-butyrate
- 161797-99-5
(2-(4-hydroxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester)
| Conditions | Yield |
|---|---|
| In ethanol at 65 - 70℃; for 3h; | 98% |
| In spirit at 60 - 65℃; for 2.5h; | 90.7% |
| In isopropyl alcohol at 55 - 85℃; for 3h; | 58% |
- 54032-88-1
ethyl 4-methyl-2-[4-(methoxy)phenyl]-1,3-thiazole-5-carboxylate
- 161797-99-5
(2-(4-hydroxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester)
| Conditions | Yield |
|---|---|
| Stage #1: ethyl 4-methyl-2-[4-(methoxy)phenyl]-1,3-thiazole-5-carboxylate With boron tribromide In dichloromethane at 20℃; Stage #2: With methanol In dichloromethane | 95% |
- 25984-63-8
4-hydroxythiobenzamide
- 84911-18-2, 609-13-2
ethyl 2-bromoacetoacetate
- 161797-99-5
(2-(4-hydroxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester)
| Conditions | Yield |
|---|---|
| In ethanol for 3h; Reflux; | 91% |
| In ethanol for 2h; Reflux; | 84% |
- 609-15-4
ethyl 2-chloro-3-oxo-butyrate
- 161797-99-5
(2-(4-hydroxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester)
| Conditions | Yield |
|---|---|
| Stage #1: 4-cyanophenol With sodium hydroxide; hydrogen sulfide In ethanol at 80℃; under 1551.49 - 3102.97 Torr; Stage #2: With hydrogenchloride In ethanol pH=3.5; Stage #3: ethyl 2-chloro-3-oxo-butyrate In ethanol at 70℃; for 2 - 3h; Heating / reflux; | 84.2% |
- 767-00-0
4-cyanophenol
- 161797-99-5
(2-(4-hydroxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester)
| Conditions | Yield |
|---|---|
| With hydrogenchloride; sodium hydroxide In ethanol | 50.50 g (84.2%) |
- 25984-63-8
4-hydroxythiobenzamide
- 161797-99-5
(2-(4-hydroxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester)
| Conditions | Yield |
|---|---|
| In isopropyl alcohol at 75℃; |
- 767-00-0
4-cyanophenol
- 161797-99-5
(2-(4-hydroxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester)
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: O,O-Diethyl hydrogen phosphorodithioate / water / 3 h / 50 °C 2: ethanol / 3 h / 65 - 70 °C View Scheme | |
| Multi-step reaction with 2 steps 1: tetraphosphorus decasulfide / ethanol / 12 h / 70 °C 2: isopropyl alcohol / 3 h / 55 - 85 °C View Scheme | |
| Multi-step reaction with 2 steps 1: polyphosphoric acid / water / 40 - 80 °C 2: phosphoric acid / water; ethanol / 30 - 80 °C View Scheme | |
| Multi-step reaction with 2 steps 1: sodium hydrogensulfide; magnesium chloride monohydrate / 3 h / 20 °C 2: PPA / 0.25 h / Microwave irradiation View Scheme | |
| Multi-step reaction with 2 steps 1.1: ammonium chloride; hydrogen sulfide / N,N-dimethyl-formamide / 50 - 95 °C / 1520.1 - 3040.2 Torr / Autoclave; Inert atmosphere 2.1: ethanol / 60 - 80 °C 2.2: 25 - 30 °C View Scheme |
- 767-00-0
4-cyanophenol
- 609-15-4
ethyl 2-chloro-3-oxo-butyrate
- 161797-99-5
(2-(4-hydroxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester)
| Conditions | Yield |
|---|---|
| Stage #1: 4-cyanophenol With hydrogen sulfide; sodium hydroxide In ethanol at 80℃; Stage #2: ethyl 2-chloro-3-oxo-butyrate In ethanol at 70℃; Reflux; |
- 25984-63-8
4-hydroxythiobenzamide
- 638-07-3
ethyl (2-chloroaceto)acetate
- 161797-99-5
(2-(4-hydroxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester)
| Conditions | Yield |
|---|---|
| In isopropyl alcohol at 85℃; for 2h; |
- 123-08-0
4-hydroxy-benzaldehyde
- 161797-99-5
(2-(4-hydroxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester)
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: hydroxylamine hydrochloride; formic acid; sodium formate / 2 h / 105 °C / Green chemistry 2: hydrogenchloride / water / 2 h / 60 °C / Green chemistry 3: ethanol / 3 h / 80 °C / Green chemistry View Scheme | |
| Multi-step reaction with 3 steps 1.1: sodium hydroxide; hydroxylamine hydrochloride / water; methanol / 20 - 25 °C 2.1: tetraphosphorus decasulfide / toluene / 80 - 85 °C 3.1: ethanol / 60 - 80 °C 3.2: 25 - 30 °C View Scheme |
Ethyl 2-(4-hydroxyphenyl)-4-methylthiazole-5-carboxylate Specification
The systematic name of Ethyl 2-(4-hydroxyphenyl)-4-methylthiazole-5-carboxylate is ethyl 2-(4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate. With the CAS registry number 161797-99-5, it is also named as 2-(4-Hydroxyphenyl)-4-methylthiazole-5-carboxylicacid ethyl ester. In addition, its molecular formula is C13H13NO3S and its molecular weight is 263.31.
The other characteristics of Ethyl 2-(4-hydroxyphenyl)-4-methylthiazole-5-carboxylate can be summarized as: (1)ACD/LogP: 2.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 490; (6)ACD/BCF (pH 7.4): 443; (7)ACD/KOC (pH 5.5): 2931; (8)ACD/KOC (pH 7.4): 2648; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 87.66 Å2; (13)Index of Refraction: 1.598; (14)Molar Refractivity: 70.433 cm3; (15)Molar Volume: 206.526 cm3; (16)Polarizability: 27.922×10-24cm3; (17)Surface Tension: 52.239 dyne/cm; (18)Density: 1.275 g/cm3; (19)Flash Point: 211.933 °C; (20)Melting point: 180 °C; (21)Enthalpy of Vaporization: 70.807 kJ/mol; (22)Boiling Point: 426.819 °C at 760 mmHg; (23)Vapour Pressure: 0 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: CCOC(=O)c1sc(nc1C)c2ccc(O)cc2
(2)InChI: InChI=1/C13H13NO3S/c1-3-17-13(16)11-8(2)14-12(18-11)9-4-6-10(15)7-5-9/h4-7,15H,3H2,1-2H3
(3)InChIKey: LOCYSKNNFCGDTR-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C13H13NO3S/c1-3-17-13(16)11-8(2)14-12(18-11)9-4-6-10(15)7-5-9/h4-7,15H,3H2,1-2H3
(5)Std. InChIKey: LOCYSKNNFCGDTR-UHFFFAOYSA-N
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