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1,3-Dimethyluracil
1,3-DIMETHYLPYRIMIDINE-2,4(1H,3H)-DIONE · 1,3-dimethylpyrimidine-2,4-dione · 1,3-DIMETHYL-1H-PYRIMIDINE-2,4-DIONE · AKOS BBS-00004678 · 1,3-DIMETHYLURACIL · N,N'-Dimethyluracil · TIMTEC-BB SBB004164 · N1,N3-Dimethyluracil
Identifikatoren & physikalische Daten
| CAS No. | 874-14-6 |
|---|---|
| Summenformel | C6H8N2O2 |
| Durchschnittliche Molmasse | 140,14 g/mol |
| Monoisotopische Masse | 140,0585775 g/mol |
| SMILES | Cn1ccc(=O)n(C)c1=O |
| InChIKey | JSDBKAHWADVXFU-UHFFFAOYSA-N |
| PubChem CID | 70122 |
| ChEMBL | CHEMBL11470 |
| ChEBI | CHEBI:74763 |
| EC No. | 212-856-4 |
| DTXSID | DTXSID0061244 |
| Lokaler Name | 1,3-Dimethyluracil |
Chemische & physikalische Eigenschaften
| XLogP | -0,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 40,6 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 210 |
| SpringerMaterials Properties | Fusion temperature |
| LogP (Verteilungskoeffizient) | -0.54 |
| Schmelzpunkt | 120 °C119-122 °C (lit.) |
| Physical Description | Solid |
| Siedepunkt | 256.63°C (rough estimate) |
| Dichte | 1.2850 (rough estimate) |
| Brechungsindex | 1.5010 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | -2.04±0.20(Predicted) |
| Farbe | White to Almost white |
| Löslichkeit | almost transparency |
| BRN | 124074 |
| InChI | InChI=1S/C6H8N2O2/c1-7-4-3-5(9)8(2)6(7)10/h3-4H,1-2H3 |
| InChIKey | JSDBKAHWADVXFU-UHFFFAOYSA-N |
| SMILES | C1(=O)N(C)C=CC(=O)N1C |
| CAS Datenbank | 874-14-6(CAS DataBase Reference) |
| NIST chemische Informationen | 2,4(1H,3H)-Pyrimidinedione, 1,3-dimethyl-(874-14-6) |
| EPA chemische Informationen | 2,4(1H,3H)-Pyrimidinedione, 1,3-dimethyl- (874-14-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 60% (3 of 5) of all reports.WarningH315 (40%): 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 5 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 22-07-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/29512 |
| Hazard Classes and Categories | Skin Irrit. 2 (40%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29335990 |
| R-Sätze (R) | 36-36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 22-24/25-39-26-36/37 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
1,3-Dimethyluracil is suitable reagent used to investigate the steady-state absorption and fluorescence spectra of uracil derivatives. It may be used in the preparation of 2,6-dihydroxynicotinamide.