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Methyl (E)-2-[2-(6-chloropyrimidin-4-yloxy)phenyl]-3-methoxyacrylate
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Name

Methyl (E)-2-[2-(6-chloropyrimidin-4-yloxy)phenyl]-3-methoxyacrylate

 EINECS N/A
CAS No. 131860-97-4 Density 1.305 g/cm3
PSA 70.54000 LogP 3.08260
Solubility N/A Melting Point N/A
Formula C15H13ClN2O4 Boiling Point 469.279 °C at 760 mmHg
Molecular Weight 320.732 Flash Point 237.612 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 131860-97-4 (Methyl (E)-2-[2-(6-chloropyrimidin-4-yloxy)phenyl]-3-methoxyacrylate) Hazard Symbols N/A
Synonyms

Benzeneaceticacid, 2-[(6-chloro-4-pyrimidinyl)oxy]-a-(methoxymethylene)-, methyl ester, (E)-;Methyl(E)-2-[2-(6-chloropyrimidin-4-yloxy)phenyl]-3-methoxyacrylate;Methyl(E)-2-[2-(6-chloropyrimidin-4-yloxy)phenyl]-3-methoxypropenoate;

Article Data 30

Methyl (E)-2-[2-(6-chloropyrimidin-4-yloxy)phenyl]-3-methoxyacrylate Synthetic route

1193-21-1

4,6-dichloropyrimidine

C12H15O5(1-)*Na(1+)

131860-97-4

(E)-methyl 2-[2-(6-chloropyrimidin-4-yloxy)phenyl]-3-methoxy-propenoate

Conditions
ConditionsYield
Stage #1: 4,6-dichloropyrimidine; C12H15O5(1-)*Na(1+) With sodium carbonate; methyl 1,4-diazabicyclo<2.2.2>octane-2-carboxylate In toluene at 20℃; for 2h;
Stage #2: With zinc(II) chloride In toluene for 6h; Solvent; Reagent/catalyst; Reflux;		97.3%

methyl (Z)-2-[2-(6-chloropyrimidin-4-yloxy)phenyl]-3-methoxyacrylate

131860-97-4

(E)-methyl 2-[2-(6-chloropyrimidin-4-yloxy)phenyl]-3-methoxy-propenoate

Conditions
ConditionsYield
With methanesulfonic acid In acetonitrile at 70℃; for 8h;96.9%
383428-73-7

3-((α)‐2‐(2‐(6‐chloropyrimidin-4‐yl)oxy)phenyl)methyl-3-methoxyacrylate

131860-97-4

(E)-methyl 2-[2-(6-chloropyrimidin-4-yloxy)phenyl]-3-methoxy-propenoate

Conditions
ConditionsYield
With methanesulfonic acid for 1h; Heating; Large scale;96%
With methanesulfonic acid In toluene at 85℃; for 1.5h; Large scale;
484064-87-1

methyl 2-(2-((6-chloropyrimidin-4-yl)oxy)phenyl)acetate

77-78-1

dimethyl sulfate

149-73-5

trimethyl orthoformate

131860-97-4

(E)-methyl 2-[2-(6-chloropyrimidin-4-yloxy)phenyl]-3-methoxy-propenoate

Conditions
ConditionsYield
Stage #1: methyl 2-(2-((6-chloropyrimidin-4-yl)oxy)phenyl)acetate; trimethyl orthoformate With titanium tetrachloride; triethylamine In dichloromethane at -5 - 20℃; Inert atmosphere;
Stage #2: dimethyl sulfate With N-benzyl-N,N,N-triethylammonium chloride; sodium hydroxide In water; toluene at 20 - 50℃;		91%
1193-21-1

4,6-dichloropyrimidine

114077-42-8

(E)-3-methoxy-2-(2-hydroxyphenyl)-acrylic acid methyl ester

131860-97-4

(E)-methyl 2-[2-(6-chloropyrimidin-4-yloxy)phenyl]-3-methoxy-propenoate

Conditions
ConditionsYield
With caesium carbonate In N,N-dimethyl-formamide at 0℃; Inert atmosphere;84%
With caesium carbonate In N,N-dimethyl-formamide at 0℃; for 4h; Inert atmosphere;84.6%
With potassium carbonate In N,N-dimethyl-formamide at 0℃; for 12h; Inert atmosphere;83.1%
With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 15h;67%
143230-42-6

2-[2-(6-chloropyrimidin-4-yloxy)phenyl]-3,3-dimethoxypropionic acid methyl ester

131860-97-4

(E)-methyl 2-[2-(6-chloropyrimidin-4-yloxy)phenyl]-3-methoxy-propenoate

Conditions
ConditionsYield
With toluene-4-sulfonic acid; sodium hydroxide In toluene at 80 - 90℃; for 3h;82.3%
With methanesulfonic acid In acetic anhydride at 90℃; for 2h;80%
With sodium hydrogencarbonate at 160℃; under 20 Torr; for 2h; Product distribution / selectivity;
1193-21-1

4,6-dichloropyrimidine

(E)-Methyl 2-[2-hydroxyphenyl]-3-methoxypropenoate

131860-97-4

(E)-methyl 2-[2-(6-chloropyrimidin-4-yloxy)phenyl]-3-methoxy-propenoate

Conditions
ConditionsYield
With potassium carbonate In N,N-dimethyl-formamide71%
With potassium carbonate In N,N-dimethyl-formamide
With potassium carbonate In N,N-dimethyl-formamide
143230-42-6

2-[2-(6-chloropyrimidin-4-yloxy)phenyl]-3,3-dimethoxypropionic acid methyl ester

methane sulfonic acid

131860-97-4

(E)-methyl 2-[2-(6-chloropyrimidin-4-yloxy)phenyl]-3-methoxy-propenoate

Conditions
ConditionsYield
With acetic anhydride In toluene
103497-78-5

(E)-3-methoxy-2-(2-benzyloxyphenyl)acrylic acid methyl ester

131860-97-4

(E)-methyl 2-[2-(6-chloropyrimidin-4-yloxy)phenyl]-3-methoxy-propenoate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 10% palladium on activated carbon; hydrogen / ethyl acetate / 6 h / 20 °C / 3040.2 Torr
2: caesium carbonate / N,N-dimethyl-formamide / 0 °C / Inert atmosphere
View Scheme
Multi-step reaction with 2 steps
1: palladium 10% on activated carbon; hydrogen / ethyl acetate / 12 h / 35 °C / 760.05 Torr
2: potassium carbonate / N,N-dimethyl-formamide / 12 h / 0 °C / Inert atmosphere
View Scheme
Multi-step reaction with 2 steps
1: hydrogen; 5%-palladium/activated carbon / methanol / 18 h / 20 °C / 760.05 Torr
2: potassium carbonate / N,N-dimethyl-formamide / 15 h / 20 °C
View Scheme
163041-47-2

(Z)-3-methoxy-2-iodo-acrylic acid methyl ester

131860-97-4

(E)-methyl 2-[2-(6-chloropyrimidin-4-yloxy)phenyl]-3-methoxy-propenoate

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: potassium phosphate; tetrakis(triphenylphosphine) palladium(0) / 1,4-dioxane; water / 10 h / 90 °C / Inert atmosphere
2: 10% palladium on activated carbon; hydrogen / ethyl acetate / 6 h / 20 °C / 3040.2 Torr
3: caesium carbonate / N,N-dimethyl-formamide / 0 °C / Inert atmosphere
View Scheme
Multi-step reaction with 3 steps
1: potassium phosphate; tetrakis(triphenylphosphine) palladium(0) / 1,4-dioxane; water / 10 h / 90 °C / Inert atmosphere
2: palladium 10% on activated carbon; hydrogen / ethyl acetate / 12 h / 35 °C / 760.05 Torr
3: potassium carbonate / N,N-dimethyl-formamide / 12 h / 0 °C / Inert atmosphere
View Scheme
Multi-step reaction with 3 steps
1: potassium phosphate; tetrakis(triphenylphosphine) palladium(0) / 1,4-dioxane; water / 9.25 h / 20 - 90 °C / Sonication; Inert atmosphere
2: palladium 10% on activated carbon; hydrogen / ethyl acetate / 12 h / 35 °C
3: caesium carbonate / N,N-dimethyl-formamide / 4 h / 0 °C / Inert atmosphere
View Scheme

Methyl (E)-2-[2-(6-chloropyrimidin-4-yloxy)phenyl]-3-methoxyacrylate Specification

This chemical is called Methyl (E)-2-[2-(6-chloropyrimidin-4-yloxy)phenyl]-3-methoxyacrylate, and it can also be named as benzeneacetic acid, 2-[(6-chloro-4-pyrimidinyl)oxy]-α-(methoxymethylene)-, methyl ester, (alphaE)-. With the molecular formula of C15H13ClN2O4, its molecular weight is 320.73. The CAS registry number of this chemical is 131860-97-4.

Other characteristics of the Methyl (E)-2-[2-(6-chloropyrimidin-4-yloxy)phenyl]-3-methoxyacrylate can be summarised as followings: (1)ACD/LogP: 3.78; (2)# of Rule of 5 Violations: 0 ; (3)#H bond acceptors: 6; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 6; (6)Polar Surface Area: 70.54 Å2; (7)Index of Refraction: 1.574; (8)Molar Refractivity: 81.092 cm3; (9)Molar Volume: 245.61 cm3; (10)Polarizability: 32.147×10-24cm3; (11)Surface Tension: 49.001 dyne/cm; (12)Density: 1.305 g/cm3; (13)Flash Point: 237.612 °C; (14)Enthalpy of Vaporization: 73.161 kJ/mol; (15)Boiling Point: 469.279 °C at 760 mmHg; (16)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: O=C(OC)C(\c2c(Oc1ncnc(Cl)c1)cccc2)=C\OC
2.InChI: InChI=1/C15H13ClN2O4/c1-20-8-11(15(19)21-2)10-5-3-4-6-12(10)22-14-7-13(16)17-9-18-14/h3-9H,1-2H3/b11-8+
3.InChIKey: YRYZZSRRDCTETP-DHZHZOJOBH
4.Std. InChI: InChI=1S/C15H13ClN2O4/c1-20-8-11(15(19)21-2)10-5-3-4-6-12(10)22-14-7-13(16)17-9-18-14/h3-9H,1-2H3/b11-8+
5.Std. InChIKey: YRYZZSRRDCTETP-DHZHZOJOSA-N

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