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HCID 79501Erstellt: 26. Oktober 2026
5,6-Diamino-1,3-dimethylpyrimidin-2,4(1H,3H)-dion
5,6-DIAMINO-1,3-DIMETHYLPYRIMIDINE-2,4(1H,3H)-DIONE · NSC 15493 · 2,4(1H,3H) · Doxofylline Impurity 19 · Theophylline Impurities 1 · 5,6-Diamino-1,3-dimethylurea · 4,5-DIAMINO-1,3-DIMETHYLURACIL · 1,3-DIMETHYL-5,6-DIAMINOURACIL
https://huagongshe.com/de/chemical/79501
Identifikatoren & physikalische Daten
| CAS No. | 5440-00-6 |
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| Summenformel | C6H10N4O2 |
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| Durchschnittliche Molmasse | 170,17 g/mol |
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| Monoisotopische Masse | 170,08037557 g/mol |
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| SMILES | Cn1c(N)c(N)c(=O)n(C)c1=O |
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| InChIKey | BGQNOPFTJROKJE-UHFFFAOYSA-N |
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| PubChem CID | 79501 |
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| EC No. | 226-621-9 |
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| DTXSID | DTXSID8063886 |
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| Lokaler Name | 5,6-Diamino-1,3-dimethylpyrimidin-2,4(1H,3H)-dion |
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Chemische & physikalische Eigenschaften
| XLogP | -0,5 |
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| Polarare Oberfläche (TPSA) | 92,7 |
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| H-Brücken-Donoren | 2 |
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| H-Brücken-Akzeptoren | 4 |
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| Frei drehbare Bindungen | 0 |
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| Schwere Atome | 12 |
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| Formalladung | 0 |
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| Komplexität | 283 |
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| Schmelzpunkt | 210-214 °C (dec.)(lit.) |
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| Siedepunkt | 243.6±50.0℃ (760 Torr) |
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| Dichte | 1.350±0.06 g/cm3 (20 ºC 760 Torr) |
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| Flammpunkt | 101.1±30.1℃ |
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| Lagerbedingungen | 2-30°C |
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| Löslichkeit | DMSO, Methanol |
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| Aggregatzustand | Solid |
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| pKa (Säurekonstante) | 4.42±0.70(Predicted) |
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| Farbe | Pale Brown |
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| BRN | 157451 |
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| InChI | 1S/C6H10N4O2.H2O/c1-9-4(8)3(7)5(11)10(2)6(9)12/h7-8H2,1-2H31H2 |
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| InChIKey | FNLDCZCNGSQKIC-UHFFFAOYSA-N |
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| SMILES | O.CN1C(N)=C(N)C(=O)N(C)C1=O |
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| EPA chemische Informationen | 2,4(1H,3H)-Pyrimidinedione, 5,6-diamino-1,3-dimethyl- (5440-00-6) |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, 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. |
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| Hazard Classes and Categories | Acute Tox. 4 (100%)Skin Irrit. 2 (100%)Eye Irrit. 2A (100%)STOT SE 3 (100%) |
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| F | 10-34 |
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| Wassergefährdungsklasse (WGK) | 3 |
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| TSCA-Inventar-Status | TSCA listed |
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| Lagerklasse | 11 - Combustible Solids |
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Anwendungen & Verwendung
Verwenden
5,6-Diamino-1,3-dimethyluracil hydrate can be used as reactant involved in the synthesis of biologically active molecules including: 1H-Imidazol-1-yl substituted 8-phenylxanthines for use as adenosine receptor ligands ; Pyrimidinyl purinediones via cyclocondensation ; Theophylline derivatives as adenosine receptor antagonists ; Pteridine analogs for use as monoamine oxidase B and nitric oxide synthase inhibitors ; Fused tricyclic xanthines and Cadmium uraciliminoethylpyridine complexes for use as antiproliferatives against C6 glioma cells6.
