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2,6-Dichlor-1H-purin
2,6-DICHLORO-9H-PURINE · 2,6-dichloro-7H-purine · Cefepime Intermediate · 2,6-dichloro-1H-purine · NSC 18395 · Dichloropurine · 6-Dichloropurine · 2,6-DICHLOROPURINE
Identifikatoren & physikalische Daten
| CAS No. | 5451-40-1 |
|---|---|
| Summenformel | C5H2Cl2N4 |
| Durchschnittliche Molmasse | 189 g/mol |
| Monoisotopische Masse | 187,9656515 g/mol |
| SMILES | Clc1nc(Cl)c2[nH]cnc2n1 |
| InChIKey | RMFWVOLULURGJI-UHFFFAOYSA-N |
| PubChem CID | 5324412 |
| ChEMBL | CHEMBL1256006 |
| EC No. | 226-681-6 |
| DTXSID | DTXSID60202922 |
| Lokaler Name | 2,6-Dichlor-1H-purin |
Chemische & physikalische Eigenschaften
| XLogP | 1,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 54,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 155 |
| Schmelzpunkt | 185-195 °C (dec.) (lit.) |
| Siedepunkt | 310.62°C (rough estimate) |
| Dichte | 1.7265 (rough estimate) |
| Brechungsindex | 1.6300 (estimate) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | soluble |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | 5.22±0.20(Predicted) |
| Farbe | White to yellow |
| BRN | 9354 |
| InChI | InChI=1S/C5H2Cl2N4/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H,8,9,10,11) |
| InChIKey | RMFWVOLULURGJI-UHFFFAOYSA-N |
| SMILES | N1C2C(=NC(Cl)=NC=2Cl)NC=1 |
| CAS Datenbank | 5451-40-1(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 0.7% (1 of 146) of reports.DangerH301 (71.2%): Toxic if swallowed [Danger Acute toxicity, oral]H315 (26.7%): Causes skin irritation [Warning Skin corrosion/irritation]H317 (24%): May cause an allergic skin reaction [Warning Sensitization, Skin]H319 (26.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P261, P264, P264+P265, P270, P272, P280, P301+P316, P302+P352, P305+P351+P338, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 146 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 1 of 146 reports by companies.There are 8 notifications provided by 145 of 146 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | 1H-Purine, 2,6-dichloro-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 3 (71.2%)Skin Irrit. 2 (26.7%)Skin Sens. 1 (24%)Eye Irrit. 2A (26.7%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN2811 |
| Zollcode | 29349990 |
| R-Sätze (R) | 36/37/38-22 |
| Gefahrensymbole | Xn,Xi |
| Sicherheitshinweise (S) | 22-24/25-37/39-26-36 |
| Gefahrenklasse | IRRITANTAcute Tox. 3 Oral |
| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
Anwendungen & Verwendung
Beschreibung
2,6-Dichloropurine is an important pharmaceutical intermediate. It is widely used in the preparation of purine nucleosides and purine nucleotides[1].
Verwenden
2,6-Dichloropurine is used in the synthesis of 2,6-diamino-substituted purine derivatives as potential cardiomyogenesis inducing agents.