CAS No.131860-97-4,Methyl (E)-2-[2-(6-chloropyrimidin-4-yloxy)phenyl]-3-methoxyacrylate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	131860-97-4
Name:	Methyl (E)-2-[2-(6-chloropyrimidin-4-yloxy)phenyl]-3-methoxyacrylate
Article Data:	30

Formula:	C₁₅H₁₃ClN₂O₄
Molecular Weight:	320.732
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;
Density:	1.305 g/cm³
Boiling Point:	469.279 °C at 760 mmHg
Flash Point:	237.612 °C
PSA:	70.54000
LogP:	3.08260

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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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%

...Expand

: 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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide	71%
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Raw Materials

149-73-5

77-78-1

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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