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Ethyl 4-hydroxy-2-(methylsulfanyl)-5-pyrimidinecarboxylate
4-Hydroxy-2-Methylsulfanyl-pyriMidine-5-carboxylic acid ethyl ester · BUTTPARK · AvafilImpurity32 · BUTTPARK 21\07-73 · RSYY(Apremilast)-4 · Avanafil Impurity 86 · 1,4-Dihydro-2-(methylthio)-4-oxo-5 · 1,4-DHYDRO-2-(METHYLTHIO)-4-OXO-5-PYRIMIDINE
Identifikatoren & physikalische Daten
| CAS No. | 53554-29-3 |
|---|---|
| Summenformel | C8H10N2O3S |
| Durchschnittliche Molmasse | 214,24 g/mol |
| Monoisotopische Masse | 214,04121318 g/mol |
| SMILES | CCOC(=O)c1cnc(SC)[nH]c1=O |
| InChIKey | HDIWKNXVBQPJCO-UHFFFAOYSA-N |
| PubChem CID | 239049 |
| EC No. | 633-406-7 |
| DTXSID | DTXSID80286103 |
Chemische & physikalische Eigenschaften
| XLogP | 0,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 93,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 323 |
| Schmelzpunkt | 136-144°C |
| Dichte | 1.37±0.1 g/cm3(Predicted) |
| Lagerbedingungen | 2-8°C |
| pKa (Säurekonstante) | 6.48±0.50(Predicted) |
| InChI | InChI=1S/C8H10N2O3S/c1-3-13-7(12)5-4-9-8(14-2)10-6(5)11/h4H,3H2,1-2H3,(H,9,10,11) |
| InChIKey | HDIWKNXVBQPJCO-UHFFFAOYSA-N |
| SMILES | C1(SC)NC(=O)C(C(OCC)=O)=CN=1 |
| CAS Datenbank | 53554-29-3(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 13-05-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/30931 |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Zollcode | 2933599590 |
| Gefahrensymbole | Xi |
| Gefahrenklasse | IRRITANT |
Anwendungen & Verwendung
Verwenden
1,4-Dihydro-2-methylmercapto-4-oxo-5-pyrimidinecarboxylic acid ethyl ester can be used as several synthetic intermediates and pharmaceutical intermediates, mainly used in laboratory research and development process and pharmaceutical and chemical production process.