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1,3-Dimethylbarbitursure
1,3-DIMETHYLPYRIMIDINE-2,4,6(1H,3H,5H)-TRIONE · Dimethylbarbituric acid · 1,3-Dimethylbarbituric · N,N'-Dimethylbarbituric acid · 1,3-Dimethylhexahydropyrimidine-2,4,6-trione · 1,3-DiMethyl- · 1,3-DIMETHYL-2,4,6(1H,3H,5H)-PYRIMIDINETRIONE · 2,4,6(1H,3H,5H)-Pyrimidinetrione, 1,3-dimethyl-
Identifikatoren & physikalische Daten
| CAS No. | 769-42-6 |
|---|---|
| Summenformel | C6H8N2O3 |
| Durchschnittliche Molmasse | 156,14 g/mol |
| Monoisotopische Masse | 156,05349212 g/mol |
| SMILES | CN1C(=O)CC(=O)N(C)C1=O |
| InChIKey | VVSASNKOFCZVES-UHFFFAOYSA-N |
| PubChem CID | 69860 |
| EC No. | 212-211-7 |
| DTXSID | DTXSID0061115 |
| Lokaler Name | 1,3-Dimethylbarbitursure |
Chemische & physikalische Eigenschaften
| XLogP | -0,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 57,7 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 214 |
| Arzneimittel | DEA NFLIS-Drug Category -> Depressants and Tranquilizers |
| Schmelzpunkt | 121-123 °C (lit.) 121-123 °C |
| Siedepunkt | 228.1±23.0 °C(Predicted) |
| Dichte | 1.322±0.06 g/cm3(Predicted) |
| Lagerbedingungen | -20°C Freezer |
| Löslichkeit | hot water: soluble0.5g/10 mL, clear, colorless to faintly yellowSoluble in water. |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | pK1:4.68(+1) (25°C) |
| Farbe | White/cream/pale yellow |
| pH | 2.5 (20°C, 100g/L in H2O, slurry) |
| BRN | 139810 |
| InChI | 1S/C6H8N2O3/c1-7-4(9)3-5(10)8(2)6(7)11/h3H2,1-2H3 |
| InChIKey | VVSASNKOFCZVES-UHFFFAOYSA-N |
| SMILES | CN1C(=O)CC(=O)N(C)C1=O |
| CAS Datenbank | 769-42-6(CAS DataBase Reference) |
| NIST chemische Informationen | 1,3-Dimethylbarbituric acid(769-42-6) |
| EPA chemische Informationen | 2,4,6(1H,3H,5H)-Pyrimidinetrione, 1,3-dimethyl- (769-42-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 51 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | 2,4,6(1H,3H,5H)-Pyrimidinetrione, 1,3-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29339900 |
| R-Sätze (R) | 22-41 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 26-36/39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 OralEye Dam. 1 |
Anwendungen & Verwendung
Verwenden
1,3-Dimethylbarbituric acid is used as a catalyst in the Knoevenagel condensation of a series of aromatic aldehydes. It is also used in the synthesis of 5-aryl-6-(alkyl- or aryl-amino)-1,3-dimethylfuro [2,3-d]pyrimidine derivatives and enantioselective synthesis of isochromene pyrimidinedione derivatives.