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2,4,5,6(1H,3H)-Pyrimidinetetrone, monohydrate
Alloxan99% · MESOXALYLUREA · Alloxan, 98.5% · 5,6-DIOXYURACIL · Urea monohydrate · ALLOXANE DIHYDRATE · ALLOXAN MONOHYDRATE · Alloxan Momohydrate
Identifikatoren & physikalische Daten
| CAS No. | 2244-11-3 |
|---|---|
| Summenformel | C4H2N2O4.H2O |
| Durchschnittliche Molmasse | 160,09 g/mol |
| Monoisotopische Masse | 160,01202123 g/mol |
| SMILES | O.O=C1NC(=O)C(=O)C(=O)N1 |
| InChIKey | DSXMTJRUNLATRP-UHFFFAOYSA-N |
| PubChem CID | 16723 |
| EC No. | 607-078-0 |
| DTXSID | DTXSID4074859 |
Chemische & physikalische Eigenschaften
| Polarare Oberfläche (TPSA) | 93,3 |
|---|---|
| H-Brücken-Donoren | 3 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 222 |
| Schmelzpunkt | 255 °C (dec.)(lit.) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | H2O: may be hazy yellowSoluble in water, ethanol, acetone, glacial acetic acid and methanol. Slightly soluble in chloroform, petroleum ether, toluene, ethyl acetate and acetic anhydride. Insoluble in ether. |
| Aggregatzustand | Crystalline Powder |
| Farbe | Off-white to beige-yellow |
| Merck | 14,282 |
| BRN | 5309394 |
| InChI | InChI=1S/C4H2N2O4.H2O/c7-1-2(8)5-4(10)6-3(1)9/h(H2,5,6,8,9,10)1H2 |
| InChIKey | DSXMTJRUNLATRP-UHFFFAOYSA-N |
| SMILES | O=C1C(NC(=O)NC1=O)=O.O |
| CAS Datenbank | 2244-11-3(CAS DataBase Reference) |
| EPA chemische Informationen | 2,4,5,6(1H,3H)-Pyrimidinetetrone, monohydrate (2244-11-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 2,4,5,6(1H,3H)-Pyrimidinetetrone, monohydrateAlloxan: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (97.8%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | Yes |
| Zollcode | 29335995 |
| RTECS-Nr. | UW0492000 |
| R-Sätze (R) | 20/21/22-36/37/38 |
| Gefahrensymbole | Xn,Xi |
| Sicherheitshinweise (S) | 36-26-36/37 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral |
Anwendungen & Verwendung
Verwenden
A cytotoxic compound, Alloxan Monohydrate causes oxidative base damage to nuclear DNA.