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| CAS No.: | 49844-90-8 |
|---|---|
| Name: | 4-Chloro-2-methylthiopyrimidine |
| Article Data: | 12 |
| Molecular Structure: | |
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|
|
| Formula: | C5H5ClN2S |
| Molecular Weight: | 160.627 |
| Synonyms: | 2-(Methylthio)-4-chloropyrimidine;4-Chloro-2-(methylmercapto)pyrimidine;4-Chloro-2-(methylsulfanyl)pyrimidine;4-Chloro-2-(methylthio)pyrimidine;6-Chloro-2-methylthiopyrimidine;NSC 100866; |
| EINECS: | 256-500-6 |
| Density: | 1.37 g/cm3 |
| Melting Point: | -2 °C(lit.) |
| Boiling Point: | 243.1 °C at 760 mmHg |
| Flash Point: | 100.8 °C |
| Solubility: | Not miscible or difficult to mix in water. |
| Appearance: | Clear yellow to brown liquid |
| Hazard Symbols: |
 C
|
| Risk Codes: | 34 |
| Safety: | 26-36/37/39-45 |
| Transport Information: | UN 1760 8/PG 2 |
| PSA: | 51.08000 |
| LogP: | 1.85190 |
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- 5751-20-2
2-(methylsulfanyl)pyrimidin-4-ol
- 49844-90-8
4-Chloro-2-methylthiopyrimidine
| Conditions | Yield |
|---|---|
| Stage #1: 2-(methylsulfanyl)pyrimidin-4-ol With trichlorophosphate In N,N-dimethyl-formamide; toluene at 20℃; for 0.5h; Stage #2: With thionyl chloride In N,N-dimethyl-formamide; toluene at 20 - 80℃; for 1h; Time; Solvent; Reagent/catalyst; | 88.3% |
| With trichlorophosphate at 80℃; | |
| With trichlorophosphate In neat (no solvent) at 80℃; for 7h; Inert atmosphere; |
- 5751-20-2
2-Methylthiouracil
- 49844-90-8
4-Chloro-2-methylthiopyrimidine
| Conditions | Yield |
|---|---|
| With thionyl chloride In dichloromethane; N,N-dimethyl-formamide at 40℃; for 3h; | 87.6% |
| With thionyl chloride; N,N-dimethyl-formamide In dichloromethane at 40℃; for 3h; | 87.6% |
| With trichlorophosphate | |
| With trichlorophosphate |
- 5751-20-2
2-methylthio-1H-pyrimidin-4-one
- 49844-90-8
4-Chloro-2-methylthiopyrimidine
| Conditions | Yield |
|---|---|
| With trichlorophosphate 1) reflux, 1.75 h, 2) r.t., overnight; |
- 49844-90-8
4-Chloro-2-methylthiopyrimidine
| Conditions | Yield |
|---|---|
| With phosphorus pentachloride; trichlorophosphate |
- 49844-90-8
4-Chloro-2-methylthiopyrimidine
- 97229-11-3
4-chloro-2-methanesulfonylpyrimidine
| Conditions | Yield |
|---|---|
| With hexaammonium heptamolybdate tetrahydrate; dihydrogen peroxide In ethanol; water at 0℃; for 24h; Inert atmosphere; | 99% |
| With chromium(VI) oxide; periodic acid In ethyl acetate; acetonitrile at 0℃; for 1.75h; | 94% |
| With hexaammonium heptamolybdate tetrahydrate; dihydrogen peroxide In ethanol at 0 - 20℃; Inert atmosphere; | 85.7% |
- 49844-90-8
4-Chloro-2-methylthiopyrimidine
- 1122-74-3
4-iodo-2-(methylthio)pyrimidine
| Conditions | Yield |
|---|---|
| With hydrogen iodide In water at 20℃; for 8h; | 99% |
| With hydrogen iodide In water at 20℃; for 16h; | 98% |
| With hydrogen iodide In water at 20℃; for 72h; | 95% |
- 49844-90-8
4-Chloro-2-methylthiopyrimidine
- 100379-00-8
2,6-dimethylbenzene boronic acid
| Conditions | Yield |
|---|---|
| With potassium carbonate; bis(di-tert-butyl(4-dimethylaminophenyl)phosphine)dichloropalladium(II) In water; toluene for 12h; Suzuki-Miyaura cross-coupling; Heating; | 99% |
| With potassium carbonate; PdCl2[P(tBu)2(p-Me2NC6H4)]2 In water; toluene at 100℃; Suzuki-Miyaura cross-coupling; | 99% |
- 51-17-2
benzoimidazole
- 49844-90-8
4-Chloro-2-methylthiopyrimidine
| Conditions | Yield |
|---|---|
| With triethylamine In neat (no solvent) at 80℃; for 0.166667h; Microwave irradiation; Green chemistry; | 99% |
| With NaH In N,N-dimethyl-formamide | |
| With NaH In N,N-dimethyl-formamide | |
| With triethylamine In N,N-dimethyl-formamide at 60 - 120℃; Microwave irradiation; |
| Conditions | Yield |
|---|---|
| In neat (no solvent) at 80℃; for 0.0833333h; Microwave irradiation; Green chemistry; | 99% |
- 49844-90-8
4-Chloro-2-methylthiopyrimidine
| Conditions | Yield |
|---|---|
| With toluene-4-sulfonic acid In isopropyl alcohol at 70℃; for 22.6667h; Inert atmosphere; | 99% |
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Specification
The IUPAC name of 4-Chloro-2-methylthiopyrimidine is 4-chloro-2-methylsulfanylpyrimidine. With the CAS registry number 49844-90-8 and EINECS 256-500-6, it is also named as pyrimidine, 4-chloro-2-(methylthio)-. The product's categories are Halides; Pyrazines, Pyrimidines & Pyridazines; Pyrimidine; Building Blocks; Halogenated Heterocycles; Heterocyclic Building Blocks; Pyrimidines; Pyrimidines Heterocyclic Building Blocks. It is clear yellow to brown liquid which should be sealed in the container and stored in the cool and dry place. Additionally, people should ensure that the workplace has well-ventilated equipment.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.61; (4)ACD/LogD (pH 7.4): 1.61; (5)ACD/BCF (pH 5.5): 9.77; (6)ACD/BCF (pH 7.4): 9.77; (7)ACD/KOC (pH 5.5): 177.89; (8)ACD/KOC (pH 7.4): 177.89; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 51.08 Å2; (13)Index of Refraction: 1.594; (14)Molar Refractivity: 39.81 cm3; (15)Molar Volume: 117.2 cm3; (16)Polarizability: 15.78×10-24 cm3; (17)Surface Tension: 58.5 dyne/cm; (18)Density: 1.37 g/cm3; (19)Flash Point: 100.8 °C; (20)Enthalpy of Vaporization: 46.06 kJ/mol; (21)Boiling Point: 243.1 °C at 760 mmHg; (22)Vapour Pressure: 0.0511 mmHg at 25°C.
Uses of 4-Chloro-2-methylthiopyrimidine: It can react with tributyl-vinyl stannane to get 2-methylthio-4-vinylpyrimidine. This reaction needs reagent tetrakis(triphenyl phosphine)palladium(0) and solvent 1,2-dichloro-ethane at temperature of 70 °C. The reaction time is 48 hours. The yield is 92%.
When you are using this chemical, please be cautious about it as the following:
It can cause burns. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
1. SMILES:Clc1nc(SC)ncc1
2. InChI:InChI=1/C5H5ClN2S/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3
3. InChIKey:DFOHHQRGDOQMKG-UHFFFAOYAB