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| CAS No.: | 161798-01-2 |
|---|---|
| Name: | ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methyl thiazole-5-carboxylate |
| Molecular Structure: | |
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| Formula: | C14H13NO4S |
| Molecular Weight: | 291.328 |
| Synonyms: | Ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate; |
| EINECS: | -0 |
| Density: | 1.335 g/cm3 |
| Melting Point: | 116 °C |
| Boiling Point: | 446.7 °C at 760 mmHg |
| Flash Point: | 223.9 °C |
| PSA: | 104.73000 |
| LogP: | 2.81330 |
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- 161797-99-5
(2-(4-hydroxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester)
- 68-12-2, 33513-42-7
N,N-dimethyl-formamide
- 161798-01-2
ethyl 2‐(3‐formyl‐4‐hydroxyphenyl)‐4‐methylthiazole‐5‐carboxylate
| Conditions | Yield |
|---|---|
| Stage #1: (2-(4-hydroxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester) With n-butyllithium In tetrahydrofuran; hexane at -10℃; for 0.2h; Inert atmosphere; Stage #2: N,N-dimethyl-formamide In tetrahydrofuran; hexane at -10℃; for 0.5h; Inert atmosphere; Stage #3: With acetic acid In tetrahydrofuran; hexane at 10℃; for 0.166667h; Time; Inert atmosphere; | 96.6% |
- 161797-99-5
(2-(4-hydroxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester)
- 100-97-0
hexamethylenetetramine
- 161798-01-2
ethyl 2‐(3‐formyl‐4‐hydroxyphenyl)‐4‐methylthiazole‐5‐carboxylate
| Conditions | Yield |
|---|---|
| With methanesulfonic acid; boric acid In cyclohexane at 75 - 100℃; for 7h; Temperature; Reagent/catalyst; Solvent; Duff Aldehyde Synthesis; | 91.2% |
| Stage #1: (2-(4-hydroxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester) With methanesulfonic acid; boric acid In cyclohexane at 80℃; Stage #2: hexamethylenetetramine In cyclohexane at 75℃; for 7h; Temperature; | 91.2% |
| With water; acetic acid; trifluoroacetic acid at 100℃; for 2.5h; | 90% |
- 84911-18-2, 609-13-2
ethyl 2-bromoacetoacetate
- 100-97-0
hexamethylenetetramine
- 161798-01-2
ethyl 2‐(3‐formyl‐4‐hydroxyphenyl)‐4‐methylthiazole‐5‐carboxylate
| Conditions | Yield |
|---|---|
| With trifluoroacetic acid for 20h; Reflux; | 80% |
- 100-97-0
hexamethylenetetramine
- 161798-01-2
ethyl 2‐(3‐formyl‐4‐hydroxyphenyl)‐4‐methylthiazole‐5‐carboxylate
| Conditions | Yield |
|---|---|
| With phosphoric acid at 70 - 95℃; | 75.2% |
- 161797-99-5
(2-(4-hydroxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester)
- 64-19-7
acetic acid
- 161798-01-2
ethyl 2‐(3‐formyl‐4‐hydroxyphenyl)‐4‐methylthiazole‐5‐carboxylate
| Conditions | Yield |
|---|---|
| Stage #1: (2-(4-hydroxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester); acetic acid With hexamethylenetetramine at 90℃; for 12h; Stage #2: With hydrogenchloride In water at 75℃; for 0.5h; | 29% |
| With hydrogenchloride; hexamethylenetetramine In water at 90℃; for 12h; |
- 609-15-4
ethyl 2-chloro-3-oxo-butyrate
- 161798-01-2
ethyl 2‐(3‐formyl‐4‐hydroxyphenyl)‐4‐methylthiazole‐5‐carboxylate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: spirit / 2.5 h / 60 - 65 °C 2: methanesulfonic acid / 10 h / 75 °C View Scheme | |
| Multi-step reaction with 2 steps 1.1: isopropyl alcohol / 25 - 85 °C 2.1: trifluoroacetic acid / 24 h / 80 °C 2.2: 0.17 h View Scheme |
- 25984-63-8
4-hydroxythiobenzamide
- 161798-01-2
ethyl 2‐(3‐formyl‐4‐hydroxyphenyl)‐4‐methylthiazole‐5‐carboxylate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: spirit / 2.5 h / 60 - 65 °C 2: methanesulfonic acid / 10 h / 75 °C View Scheme | |
| Multi-step reaction with 2 steps 1.1: isopropyl alcohol / 25 - 85 °C 2.1: trifluoroacetic acid / 24 h / 80 °C 2.2: 0.17 h View Scheme | |
| Multi-step reaction with 2 steps 1: ethanol / Reflux 2: phosphorus pentoxide View Scheme |
- 161798-01-2
ethyl 2‐(3‐formyl‐4‐hydroxyphenyl)‐4‐methylthiazole‐5‐carboxylate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: isopropyl alcohol / 75 °C 2.1: PPA / 75 °C 2.2: 20 °C View Scheme |
- 767-00-0
4-cyanophenol
- 161798-01-2
ethyl 2‐(3‐formyl‐4‐hydroxyphenyl)‐4‐methylthiazole‐5‐carboxylate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1.1: tetraphosphorus decasulfide / ethanol / 12 h / 70 °C 2.1: isopropyl alcohol / 3 h / 55 - 85 °C 3.1: hexamethylenetetramine / 12 h / 90 °C 3.2: 0.5 h / 75 °C View Scheme | |
| Multi-step reaction with 3 steps 1: polyphosphoric acid / water / 40 - 80 °C 2: phosphoric acid / water; ethanol / 30 - 80 °C 3: sulfuric acid / 60 - 120 °C View Scheme | |
| Multi-step reaction with 3 steps 1: sodium hydrogensulfide; magnesium chloride monohydrate / 3 h / 20 °C 2: PPA / 0.25 h / Microwave irradiation 3: magnesium chloride; triethylamine / tetrahydrofuran / 0.17 h / Microwave irradiation View Scheme |
- 161797-99-5
(2-(4-hydroxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester)
- 50-00-0
formaldehyd
- 161798-01-2
ethyl 2‐(3‐formyl‐4‐hydroxyphenyl)‐4‐methylthiazole‐5‐carboxylate
| Conditions | Yield |
|---|---|
| With triethylamine; magnesium chloride In tetrahydrofuran for 0.166667h; Microwave irradiation; |
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Specification
The systematic name of Ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methylthiazole-5-carboxylate is 5-thiazolecarboxylic acid, 2-(3-formyl-4-hydroxyphenyl)-4-methyl-, ethyl ester. With the CAS registry number 161798-01-2, it is also named as Ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate. In addition, its molecular formula is C14H13NO4S and its molecular weight is 291.32.
The other characteristics of Ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methylthiazole-5-carboxylate can be summarized as: (1)ACD/LogP: 4.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.21; (4)ACD/LogD (pH 7.4): 3.37; (5)ACD/BCF (pH 5.5): 920.58; (6)ACD/BCF (pH 7.4): 130.86; (7)ACD/KOC (pH 5.5): 4501.37; (8)ACD/KOC (pH 7.4): 639.88; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 104.73 Å2; (13)Index of Refraction: 1.625; (14)Molar Refractivity: 77.18 cm3; (15)Molar Volume: 218.1 cm3; (16)Polarizability: 30.59×10-24cm3; (17)Surface Tension: 57.2 dyne/cm; (18)Density: 1.335 g/cm3; (19)Flash Point: 223.9 °C; (20)Enthalpy of Vaporization: 73.2 kJ/mol; (21)Boiling Point: 446.7 °C at 760 mmHg; (22)Vapour Pressure: 1.36E-08 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: CCOC(=O)c1c(nc(s1)c2ccc(c(c2)C=O)O)C
(2)InChI: InChI=1/C14H13NO4S/c1-3-19-14(18)12-8(2)15-13(20-12)9-4-5-11(17)10(6-9)7-16/h4-7,17H,3H2,1-2H3
(3)InChIKey: NJRGQNNSIAFIJC-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C14H13NO4S/c1-3-19-14(18)12-8(2)15-13(20-12)9-4-5-11(17)10(6-9)7-16/h4-7,17H,3H2,1-2H3
(5)Std. InChIKey: NJRGQNNSIAFIJC-UHFFFAOYSA-N