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6-Chlorpyrimidin-4,5-diamin
6-Chloropyrimidine-4,5-diamine · 100063 · NSC 36907 · 4-ChloropyriMidine-5,6-diaMine · 4,5-DiaMino-6-chloropyriMidine · 6-Chloro-4,5-diaminopyrimidine · 6-Chloro-4,5-pyrimidinediamine · 5 6-DIAMINO-4-CHLOROPYRIMIDINE
Identifikatoren & physikalische Daten
| CAS No. | 4316-98-7 |
|---|---|
| Summenformel | C4H5ClN4 |
| Durchschnittliche Molmasse | 144,56 g/mol |
| Monoisotopische Masse | 144,02027384 g/mol |
| SMILES | Nc1ncnc(Cl)c1N |
| InChIKey | VNSFICAUILKARD-UHFFFAOYSA-N |
| PubChem CID | 78010 |
| EC No. | 224-341-1 |
| DTXSID | DTXSID8063410 |
| Lokaler Name | 6-Chlorpyrimidin-4,5-diamin |
Chemische & physikalische Eigenschaften
| XLogP | 0,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 77,8 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 98,6 |
| Schmelzpunkt | 252 °C (decomp) |
| Siedepunkt | 336.7±37.0 °C(Predicted) |
| Dichte | 1.565 |
| Flammpunkt | 157℃ |
| Lagerbedingungen | under inert gas (nitrogen or Argon) at 2–8 °C |
| Löslichkeit | DMSO (Sparingly), Methanol (Slightly) |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 2.39±0.10(Predicted) |
| Farbe | White to Amber to Dark green |
| Stabilität | Hygroscopic |
| InChI | InChI=1S/C4H5ClN4/c5-3-2(6)4(7)9-1-8-3/h1H,6H2,(H2,7,8,9) |
| InChIKey | VNSFICAUILKARD-UHFFFAOYSA-N |
| SMILES | C1=NC(Cl)=C(N)C(N)=N1 |
| CAS Datenbank | 4316-98-7 |
| EPA chemische Informationen | 4,5-Pyrimidinediamine, 6-chloro- (4316-98-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (95%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (95%) |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29335990 |
| R-Sätze (R) | 36/37/38 |
| Sicherheitshinweise (S) | 26-36 |
Anwendungen & Verwendung
Verwenden
4-Amino-6-chloropyrimidin-5-ylamine is a chlorinated diaminopyrimidine used in the preparation of various bioactive choloropurine derivatives.