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| CAS No.: | 5909-24-0 |
|---|---|
| Name: | Ethyl 4-chloro-2-methylthio-5-pyrimidinecarboxylate |
| Article Data: | 16 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C8H9ClN2O2S |
| Molecular Weight: | 232.691 |
| Synonyms: | 2-Methylthio-4-chloro-5-ethoxycarbonylpyrimidine;4-Chloro-2-methanethiopyrimidine-5-carboxylic acid ethyl ester;4-Chloro-2-methylsulfanylpyrimidine-5-carboxylic acid ethyl ester;4-Chloro-5-carbethoxy-2-methylthiopyrimidine;4-Chloro-5-ethoxycarbonyl-2-methylthiopyrimidine; |
| EINECS: | 227-619-0 |
| Density: | 1.37 g/cm3 |
| Melting Point: | 60-63 °C(lit.) |
| Boiling Point: | 335.7 °C at 760 mmHg |
| Flash Point: | 156.83 °C |
| Appearance: | off white to light yellow solid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 77.38000 |
| LogP: | 2.02860 |
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- 53554-29-3
ethyl 4-hydroxy-2-(methylthio)pyrimidine-5-carboxylate
- 5909-24-0
4-chloro-2-methanesulfanylpyrimidine-5-carboxylic acid ethyl ester
| Conditions | Yield |
|---|---|
| With thionyl chloride at 60℃; for 3h; | 92% |
| With N,N-diethylaniline; trichlorophosphate for 5h; Heating / reflux; | 77% |
| With trichlorophosphate In acetonitrile for 6h; Reagent/catalyst; Reflux; | 77% |
- 5909-24-0
4-chloro-2-methanesulfanylpyrimidine-5-carboxylic acid ethyl ester
| Conditions | Yield |
|---|---|
| Stage #1: sodium 5-(ethoxycarbonyl)-2-(methylthio)-4-oxo-4H-pyrimidin-3-ide With thionyl chloride In N,N-dimethyl-formamide; toluene at 20 - 30℃; for 0.5h; Large scale; Stage #2: With trichlorophosphate In N,N-dimethyl-formamide; toluene at 55 - 65℃; for 1.5h; Large scale; | 84.5% |
| With trichlorophosphate for 3h; Reflux; | |
| With trichlorophosphate at 0℃; for 5h; Reflux; |
- 53554-29-3
ethyl 3,4-dihydro-2-methylthio-4-oxopyrimidine-5-carboxylate
- 5909-24-0
4-chloro-2-methanesulfanylpyrimidine-5-carboxylic acid ethyl ester
| Conditions | Yield |
|---|---|
| With thionyl chloride | |
| With trichlorophosphate | |
| With trichlorophosphate at 100℃; for 3h; |
- 87-13-8
diethyl 2-ethoxymethylenemalonate
- 5909-24-0
4-chloro-2-methanesulfanylpyrimidine-5-carboxylic acid ethyl ester
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: EtONa / ethanol 2: POCl3 View Scheme | |
| Multi-step reaction with 2 steps 1: aqueous KOH 2: POCl3 View Scheme | |
| Multi-step reaction with 2 steps 1.1: sodium hydroxide / water / 0.08 h / 20 °C 1.2: 24 h / 20 °C 2.1: trichlorophosphate / 3 h / Reflux View Scheme |
- 5909-24-0
4-chloro-2-methanesulfanylpyrimidine-5-carboxylic acid ethyl ester
- 74-89-5
methylamine
- 76360-82-2
4-methylamino-2-methylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester
| Conditions | Yield |
|---|---|
| In ethanol; dichloromethane at 0℃; for 0.5h; | 100% |
| With triethylamine In tetrahydrofuran at 50℃; | 100% |
| at 0℃; for 0.5h; | 100% |
- 5909-24-0
4-chloro-2-methanesulfanylpyrimidine-5-carboxylic acid ethyl ester
- 117147-06-5
ethyl 4-hydrazinyl-2-(methylsulfanyl)pyrimidine-5-carboxylate
| Conditions | Yield |
|---|---|
| With hydrazine hydrate In ethanol at 0℃; for 1h; | 100% |
| With hydrazine hydrate In ethanol at 0℃; for 1h; | 91.8% |
| With hydrazine hydrate In ethanol at 0 - 20℃; for 1h; | 85.71% |
- 5909-24-0
4-chloro-2-methanesulfanylpyrimidine-5-carboxylic acid ethyl ester
- 1003-03-8
Cyclopentamine
- 211245-62-4
4-cyclopentylamino-2-(methylsulfanyl)pyrimidine-5-carboxylic acid ethyl ester
| Conditions | Yield |
|---|---|
| With triethylamine In dichloromethane | 100% |
| With triethylamine In dichloromethane for 0.75h; Heating / reflux; | 97% |
| With triethylamine In tetrahydrofuran at 20℃; for 1h; | 96.1% |
- 5909-24-0
4-chloro-2-methanesulfanylpyrimidine-5-carboxylic acid ethyl ester
- 115514-77-7
(3-chloro-4-methoxyphenyl)methanamine
- 330785-81-4
ethyl 4-[(3-chloro-4-methoxybenzyl)amino]-2-(methylsulfanyl)pyrimidine-5-carboxylate
| Conditions | Yield |
|---|---|
| With triethylamine In tetrahydrofuran at 20℃; | 100% |
| With triethylamine In acetone at 20℃; for 3h; | 87% |
| With triethylamine In dichloromethane at 20℃; for 10h; | 76% |
- 5909-24-0
4-chloro-2-methanesulfanylpyrimidine-5-carboxylic acid ethyl ester
- 60295-21-8
N'-cyclohexyl-hydrazine carboxylic acid tert-butyl ester
- 900502-62-7
C19H30N4O4S
| Conditions | Yield |
|---|---|
| With triethylamine In tetrahydrofuran at 20℃; | 100% |
| With triethylamine In tetrahydrofuran at 20℃; | 100% |
- 5909-24-0
4-chloro-2-methanesulfanylpyrimidine-5-carboxylic acid ethyl ester
- 1410975-83-5
N-(((2S,4R)-4-hydroxypyrrolidin-2-yl)methyl)-2-nitrobenzenesulfonamide
- 1410975-85-7
ethyl 4-((2S,4R)-4-hydroxy-2-((2-nitrophenylsulfonamido)methyl)pyrrolidin-1-yl)-2-(methylthio)pyrimidine-5-carboxylate
| Conditions | Yield |
|---|---|
| With N-ethyl-N,N-diisopropylamine In 1,4-dioxane at 90℃; for 1.5h; | 100% |
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Specification
The Ethyl 4-chloro-2-methylthio-5-pyrimidinecarboxylate, with the CAS registry number 5909-24-0 and EINECS registry number 227-619-0, has the systematic name of ethyl 4-chloro-2-(methylsulfanyl)pyrimidine-5-carboxylate. And the molecular formula of this chemical is C8H9ClN2O2S. It is a kind of off white to light yellow solid, and should keep cold. In addition, it is a pyrimidine derivative, and used as inhibitor of Streptococcus faecium, Lactobacillus casei, and Pediococcus cerevisiae.
The physical properties of Ethyl 4-chloro-2-methylthio-5-pyrimidinecarboxylate are as following: (1)ACD/LogP: 1.95; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.945; (4)ACD/LogD (pH 7.4): 1.945; (5)ACD/BCF (pH 5.5): 17.719; (6)ACD/BCF (pH 7.4): 17.719; (7)ACD/KOC (pH 5.5): 272.428; (8)ACD/KOC (pH 7.4): 272.428; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 77.38 Å2; (13)Index of Refraction: 1.568; (14)Molar Refractivity: 55.559 cm3; (15)Molar Volume: 169.735 cm3; (16)Polarizability: 22.025×10-24cm3; (17)Surface Tension: 57.906 dyne/cm; (18)Density: 1.371 g/cm3; (19)Flash Point: 156.83 °C; (20)Enthalpy of Vaporization: 57.879 kJ/mol; (21)Boiling Point: 335.707 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Uses of Ethyl 4-chloro-2-methylthio-5-pyrimidinecarboxylate: It can react with tert-butyl hydroperoxide to produce 4-tert-butylperoxy-2-methylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester. This reaction will need reagent Bariumoxid, and the solvent petroleum ether. The reaction time is 2 hours with temperature of 0°C, and the yield is about 62%.
You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: CCOC(=O)c1cnc(nc1Cl)SC
(2)InChI: InChI=1/C8H9ClN2O2S/c1-3-13-7(12)5-4-10-8(14-2)11-6(5)9/h4H,3H2,1-2H3
(3)InChIKey: SNNHLSHDDGJVDM-UHFFFAOYAH
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