HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2-Ethoxy-5-fluor-1H-pyrimidin-4-on
Upy · 5-EFV · ETHOXYFLUOROURACIL · Flucytosine Impurity B · 2-ETHOXY-5-FLUOROURACIL · 2-ethoxyl-5-fluorouracil · 2-Hydroxy-5-fluorouracil · Fluorouracil EP ImpurityF
Identifikatoren & physikalische Daten
| CAS No. | 56177-80-1 |
|---|---|
| Summenformel | C6H7FN2O2 |
| Durchschnittliche Molmasse | 158,13 g/mol |
| Monoisotopische Masse | 158,04915563 g/mol |
| SMILES | CCOc1ncc(F)c(=O)[nH]1 |
| InChIKey | XREDGJFKPWBNRQ-UHFFFAOYSA-N |
| PubChem CID | 92041 |
| ChEMBL | CHEMBL3560726 |
| EC No. | 260-029-1 |
| DTXSID | DTXSID8057776 |
| Lokaler Name | 2-Ethoxy-5-fluor-1H-pyrimidin-4-on |
Chemische & physikalische Eigenschaften
| XLogP | 0,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 50,7 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 235 |
| Schmelzpunkt | 180-184 °C (lit.) |
| Dichte | 1.36±0.1 g/cm3(Predicted) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly)2g/L at 20℃ |
| Aggregatzustand | solid |
| pKa (Säurekonstante) | 6.45±0.50(Predicted) |
| InChI | InChI=1S/C6H7FN2O2/c1-2-11-6-8-3-4(7)5(10)9-6/h3H,2H2,1H3,(H,8,9,10) |
| InChIKey | XREDGJFKPWBNRQ-UHFFFAOYSA-N |
| SMILES | C1(OCC)=NC=C(F)C(=O)N1 |
| LogP (Verteilungskoeffizient) | -0.96 at 25℃ |
| CAS Datenbank | 56177-80-1(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P273, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 4 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | REACH registered substance: 2-ethoxy-5-fluoro-1H-pyrimidin-4-one (EC: 260-029-1) |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29335990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36-24/25 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Ethoxy-5-fluoro-4(3H)-pyrimidinone (Fluorouracil EP Impurity F) is a derivative of 5-fluorouracil (3C,15N2 labelled, F596002) which is a potent antineoplastic agent in clinical use.