Ethyl 4-chloro-2-(methylthio)-5-pyrimidinecarboxylate
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Ethyl 4-chloro-2-(methylthio)-5-pyrimidinecarboxylate
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CAS No:
5909-24-0
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Formula:
C8H9ClN2O2S
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Chemical Name:
Ethyl 4-chloro-2-(methylthio)-5-pyrimidinecarboxylate
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Synonyms:
5-Pyrimidinecarboxylic acid,4-chloro-2-(methylthio)-,ethyl ester;Ethyl 4-chloro-2-(methylthio)-5-pyrimidinecarboxylate;4-Chloro-5-carbethoxy-2-methylthiopyrimidine;4-Chloro-2-methanethiopyrimidine-5-carboxylic acid ethyl ester;4-Chloro-2-methanesulfanylpyrimidine-5-carboxylic acid ethyl ester;4-Chloro-5-ethoxycarbonyl-2-methylthiopyrimidine;NSC 123534;4-Chloro-2-methylsulfanylpyrimidine-5-carboxylic acid ethyl ester;2-Methylthio-4-chloro-5-ethoxycarbonylpyrimidine;Ethyl 4-chloro-2-methylsulfanyl-5-pyrimidinecarboxylate;4-Chloro-2-(methylthio)-5-pyrimidinecarboxylic acid ethyl ester;4-Chloro-2-methylthio-5-carbethoxypyrimidine;4-Chloro-2-(methylthio)pyrimidin-5-carboxylic acid ethyl ester
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CAS No:
Ethyl 4-chloro-2-(methylthio)-5-pyrimidinecarboxylate Basic Attributes
232.69
232.69
227-619-0
3EZY6B6CLY
123534
DTXSID20207832
2933599090
Characteristics
77.4
2.2
White to light yellow to beige Crystalline Powder
1.4±0.1 g/cm3
59-61 °C
143 °C @ Press: 0.8 Torr
156.8±22.3 °C
1.568
Keep Cold
Safety Information
IRRITANT, KEEP COLD
NONH for all modes of transport
3
36/37/38
26-36
Xi
Irritant
Stable under normal temperatures and pressures.
P261-P305 + P351 + P338
H315-H319-H335
|Danger|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P332+P313, P333+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 57 companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Ethyl 4-chloro-2-(methylthio)-5-pyrimidinecarboxylate Use and Manufacturing
Ethyl 4-hydroxy-2-methylthiopyrimidine-5-carboxylate (30 g, 140 mmol) was added to a three-vial flask.Add 20g of thionyl chloride (168mmol)The reaction was heated to 60°C for 3 hours. After the reaction was complete, it was cooled to 0-5°C. 100 ml of water was added and crystallized at 0-5°C for 1-2 hours. The mixture was filtered and vacuum dried at 50°C to give 30.1 g of white solid product. Yield 92 percent, pure 99.8percent, A mixture of 4-hydroxy-2-(methylsulfanyl)pyrimidine-5-carboxylic acid ethyl ester (50 g, 0.234 mmol), POC1the ethyl 4-hydroxy-2-methylsulfanyl-5-carboxylate obtained in the step S1 (55.6 g, 0.26 mol) was added to 150 mL of acetonitrile.Stir for 25min, Slowly add 135 mL of POCl3 to the reaction solution.After the addition is completed, The reaction solution was heated to reflux for 6 h.Then the reaction solution is slightly cold, The reaction solution was concentrated and the residue was poured into an ice water mixture and stirred.Adjust the pH of the reaction solution to neutral with saturated sodium bicarbonate solution.When a large amount of white solid precipitates, suction filtration is performed.The filter cake is used in turn (135mL × 3), Anhydrous ethanol (30 mL × 3) was rinsed.Then dried in vacuo to give a white solid (47.8 g, 77percent);Step 2. Preparation of 4-chloro-2-methylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester (B19-2): Neat POCl
A pyrimidine derivative as inhibitor of Streptococcus faecium, Lactobacillus casei, and Pediococcus cerevisiae
Computed Properties
Molecular Weight:232.69
XLogP3:2.2
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:4
Exact Mass:232.0073264
Monoisotopic Mass:232.0073264
Topological Polar Surface Area:77.4
Heavy Atom Count:14
Complexity:206
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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Ethyl 4-chloro-2-(methylthio)-5-pyrimidinecarboxylate
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