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Ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methylthiazole-5-carboxylate
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Name

Ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methylthiazole-5-carboxylate

 EINECS -0
CAS No. 161798-01-2 Density 1.335 g/cm3
PSA 104.73000 LogP 2.81330
Solubility N/A Melting Point 116 °C
Formula C14H13NO4S Boiling Point 446.7 °C at 760 mmHg
Molecular Weight 291.328 Flash Point 223.9 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 161798-01-2 (ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methyl thiazole-5-carboxylate) Hazard Symbols N/A
Synonyms

Ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate;

Article Data 16

Ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methylthiazole-5-carboxylate Synthetic route

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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
With trifluoroacetic acid for 20h; Reflux;80%
100-97-0

hexamethylenetetramine

2-(4-hydroxyphenyl)-4-methyl-5-thiazolecarboxylic acid ethyl ester hydrochloride

161798-01-2

ethyl 2‐(3‐formyl‐4‐hydroxyphenyl)‐4‐methylthiazole‐5‐carboxylate

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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

C8H11ClO4

161798-01-2

ethyl 2‐(3‐formyl‐4‐hydroxyphenyl)‐4‐methylthiazole‐5‐carboxylate

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
With triethylamine; magnesium chloride In tetrahydrofuran for 0.166667h; Microwave irradiation;

Ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methylthiazole-5-carboxylate 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

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