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89793-12-4

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89793-12-4 Structure

89793-12-4 Structure
IdentificationBack Directory
[Name]

ETHYL 2-CHLOROPYRIMIDINE-5-CARBOXYLATE
[CAS]

89793-12-4
[Synonyms]

EOS-60350
ETHYL2-CHLOROPYRIMI
2-chloro-pyriMidine-5-carboxylate
Ethyl 2-Chlorpyrimidine-5-carboxylate
2-Chloro-5-(ethoxycarbonyl)pyrimidine
ETHYL 2-CHLOROPYRIMIDINE-5-CARBOXYLATE
Ethyl 2-chloropyrimidine-5-carboxylate ,97%
2-chloro-pyrimidine-5-carboxylic acid ethyl ester
PyriMidin-5-carboxylic acid 2-chloro-, ethyl ester
5-PyriMidinecarboxylic acid, 2-chloro-, ethyl ester
2-Chloro-5-(ethoxycarbonyl)pyrimidine, 2-Chloro-5-(ethoxycarbonyl)-1,3-diazine
[Molecular Formula]

C7H7ClN2O2
[MDL Number]

MFCD09863164
[MOL File]

89793-12-4.mol
[Molecular Weight]

186.596
Chemical PropertiesBack Directory
[Melting point ]

52-60℃
[Boiling point ]

80℃/760mm
[density ]

1.311±0.06 g/cm3(Predicted)
[storage temp. ]

Inert atmosphere,2-8°C
[solubility ]

soluble in Methanol
[form ]

Solid
[pka]

-3.05±0.22(Predicted)
[color ]

White to Light yellow
[InChI]

InChI=1S/C7H7ClN2O2/c1-2-12-6(11)5-3-9-7(8)10-4-5/h3-4H,2H2,1H3
[InChIKey]

IEMKQRSOAOPKRJ-UHFFFAOYSA-N
[SMILES]

C1(Cl)=NC=C(C(OCC)=O)C=N1
[CAS DataBase Reference]

89793-12-4
Hazard InformationBack Directory
[Chemical Properties]

White to light yellow liquid
[Uses]

Ethyl 2-Chlorpyrimidine-5-carboxylate is used in the synthesis of Retinoid x receptor agonists (RXR) that are used in the treatment of cancers.
[Synthesis]

A mixture of 1,2-Dihydro-2-oxo-5-pyrimidinecarboxylic acid ethyl ester (3.60 g, 21 mmol), phosphorus oxychloride (25 mL), and N, N-dimethylaniline (2.5 mL) was heated to reflux for 1.5 h. After removal of the solvent, ice water (10 mL) was added to the residue. The mixture was added to 2 N NaOH (90 ml) and extracted with EtOAc. After work, the residue was purified by column chromatography on silica gel (ethyl acetate in petroleum ether, 5 per cent v/v) to give the product Ethyl 2-chloropyrimidine-5-carboxylate (1.20 g, 30 per cent).
[References]

[1] Patent: US9249156, 2016, B2. Location in patent: Page/Page column 34
[2] Patent: WO2018/85342, 2018, A1. Location in patent: Page/Page column 26; 27; 28
[3] Patent: US2009/76006, 2009, A1. Location in patent: Page/Page column 31; 40
[4] Patent: WO2011/130628, 2011, A1. Location in patent: Page/Page column 138-139
[5] Patent: WO2009/36016, 2009, A1. Location in patent: Page/Page column 69
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H315-H319-H335
[Precautionary statements ]

P261-P280a-P304+P340-P305+P351+P338-P405-P501a
[Risk Statements ]

20/21/22
[Safety Statements ]

36/37
[HazardClass ]

IRRITANT
[HS Code ]

29339900
Raw materials And Preparation ProductsBack Directory
[Raw materials]

Ethanol-->Hydrochloric acid-->Acetic acid-->Sodium-->N,N-Dimethylformamide-->Toluene-->Phosphorus oxitrichloride-->Bromine-->Urea-->Dimethyl sulfate-->N,N-Dimethylaniline-->Ethyl formate-->Ethyl 3-ethoxypropionate-->Ethyl potassium malonate
[Preparation Products]

2-Chloropyrimidine-5-carbonitrile-->(2-Pyrrolidin-1-ylpyrimidin-5-yl)methanol
Spectrum DetailBack Directory
[Spectrum Detail]

ETHYL 2-CHLOROPYRIMIDINE-5-CARBOXYLATE(89793-12-4)1HNMR
ETHYL 2-CHLOROPYRIMIDINE-5-CARBOXYLATE(89793-12-4)FT-IR
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