2-(Methylthio)-5-pyrimidinecarboxylic acid ethyl ester
- CAS NO.：73781-88-1
- Empirical Formula: C8H10N2O2S
- Molecular Weight: 198.24
- MDL number: MFCD07779178
- EINECS: 1533716-785-6
- SAFETY DATA SHEET (SDS)
- Update Date: 2023-12-06 15:20:02
What is 2-(Methylthio)-5-pyrimidinecarboxylic acid ethyl ester?
Synthesis
To the stirred solution of ethyl 4-chloro-2-(methylsulfanyl)pyrimidine-5-carboxylate (4.0 g, 17.2 mmol) in ethanol in a hydrogenation vessel, Na2CO3 (1.4 g, 16.7 mmol) and 10% Pd-C (2.0 g) were added and degassed for about 10 min. The reaction mixture was kept in a hydrogenation parr shaker (60 psi) for 48 h. The reaction mixture was filtered through the elite, washed with ethanol, and concentrated under reduced pressure to get 2-(Methylthio)-5-pyrimidinecarboxylic acid ethyl ester as a pale yellow liquid (3.3 g. yield: 98.2 g, %).
Properties of 2-(Methylthio)-5-pyrimidinecarboxylic acid ethyl ester
| Melting point: | 38-40 °C |
| Boiling point: | 313.5±15.0 °C(Predicted) |
| Density | 1.24±0.1 g/cm3(Predicted) |
| pka | -0.77±0.22(Predicted) |
| InChI | InChI=1S/C8H10N2O2S/c1-3-12-7(11)6-4-9-8(13-2)10-5-6/h4-5H,3H2,1-2H3 |
| CAS DataBase Reference | 73781-88-1(CAS DataBase Reference) |
Safety information for 2-(Methylthio)-5-pyrimidinecarboxylic acid ethyl ester
| Signal word | Danger |
| Pictogram(s) |
 Corrosion Corrosives GHS05  Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H302:Acute toxicity,oral H312:Acute toxicity,dermal H318:Serious eye damage/eye irritation H332:Acute toxicity,inhalation |
| Precautionary Statement Codes |
P280:Wear protective gloves/protective clothing/eye protection/face protection. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. |
Computed Descriptors for 2-(Methylthio)-5-pyrimidinecarboxylic acid ethyl ester
| InChIKey | LVNRRUKCFUSBDL-UHFFFAOYSA-N |
| SMILES | C1(SC)=NC=C(C(OCC)=O)C=N1 |
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