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Pyrimidin-2,4,5-triol
5-HYDROXYURACIL · pyrimidine-2,4,5-triol · 5-Hydroxyazouracil · ISOBARBOTURIC ACID · ISOBARBITURIC ACID · Fluorouracil Impurity 15 · 2,4,5-Trihydroxypyrimidine · 5-hydroxy-1H-pyrimidine-2,4-dione
Identifikatoren & physikalische Daten
| CAS No. | 20636-41-3 |
|---|---|
| Summenformel | C4H4N2O3 |
| Durchschnittliche Molmasse | 128,09 g/mol |
| Monoisotopische Masse | 128,02219199 g/mol |
| SMILES | O=c1[nH]cc(O)c(=O)[nH]1 |
| InChIKey | OFJNVANOCZHTMW-UHFFFAOYSA-N |
| PubChem CID | 73268 |
| ChEMBL | CHEMBL1561505 |
| ChEBI | CHEBI:29115 |
| EC No. | 243-932-5 |
| DTXSID | DTXSID30174667 |
| Lokaler Name | Pyrimidin-2,4,5-triol |
Chemische & physikalische Eigenschaften
| XLogP | -1,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 78,4 |
| H-Brücken-Donoren | 3 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 196 |
| Schmelzpunkt | >300 °C (dec.)(lit.) |
| Dichte | 1.605±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Refrigerator |
| Löslichkeit | Aqueous Base (Slightly), DMSO (Slightly, Sonicated), Methanol (Slightly) |
| pKa (Säurekonstante) | 8.55±0.10(Predicted) |
| Aggregatzustand | crystalline |
| Farbe | light yellow |
| CAS Datenbank | 20636-41-3(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
Anwendungen & Verwendung
Verwenden
5-Hydroxy-2,4(1H,3H)-pyrimidinedione is used preparation and purification of Fluorouracil.