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4,6-Dichlorpyrimidin-5-ylamin
4,6-DICHLOROPYRIMIDIN-5-AMINE · NSC 7851 · 5-AMino-4 · AKOS 91433 · TIMTEC-BB SBB003920 · 5-Amino-4,6-dichloro · 4,6-dichloro-5-pyrimidinamin · 4,6-DICHLORO-5-PYRIMIDINAMINE
Identifikatoren & physikalische Daten
| CAS No. | 5413-85-4 |
|---|---|
| Summenformel | C4H3Cl2N3 |
| Durchschnittliche Molmasse | 163,99 g/mol |
| Monoisotopische Masse | 162,97040246 g/mol |
| SMILES | Nc1c(Cl)ncnc1Cl |
| InChIKey | NIGDWBHWHVHOAD-UHFFFAOYSA-N |
| PubChem CID | 79434 |
| ChEMBL | CHEMBL2151974 |
| EC No. | 226-503-7 |
| DTXSID | DTXSID6063850 |
| Lokaler Name | 4,6-Dichlorpyrimidin-5-ylamin |
Chemische & physikalische Eigenschaften
| XLogP | 1,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 51,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 89,8 |
| Schmelzpunkt | 145-148 °C (lit.) |
| Siedepunkt | 270.44°C (rough estimate) |
| Dichte | 1.6662 (rough estimate) |
| Brechungsindex | 1.6300 (estimate) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | slightly soluble |
| pKa (Säurekonstante) | -3.01±0.26(Predicted) |
| Aggregatzustand | Crystals or Powder |
| Farbe | Yellow-brown |
| BRN | 126885 |
| InChI | 1S/C4H3Cl2N3/c5-3-2(7)4(6)9-1-8-3/h1H,7H2 |
| InChIKey | NIGDWBHWHVHOAD-UHFFFAOYSA-N |
| SMILES | Nc1c(Cl)ncnc1Cl |
| CAS Datenbank | 5413-85-4(CAS DataBase Reference) |
| NIST chemische Informationen | 5-Amino-4,6-dichloropyrimidine(5413-85-4) |
| EPA chemische Informationen | 5-Pyrimidinamine, 4,6-dichloro- (5413-85-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): 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 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| F | 10-21 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29335995 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36-24/25 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
5-Amino-4,6-dichloropyrimidine was used in the synthesis of:oxepane ring containing monocyclic, conformationally restricted bicyclic and spirocyclic nucleosidesconformationally locked bicyclo[2.2.1]heptane/oxa-bicyclo[3.2.1]octane nucleosidesN(7)-substituted purineschiral derivatives of (+)-erythro-9-(2-hydroxy-3-nonyl)adenine9-alkyl-6-substituted-purine analogs, potent anticonvulsant agentspyrimido-oxazepines in a three-step process with microwave heating at 150°C