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Pentifyllin
sk7 · SK 7 · Cosadon · Cosaldon · Pentifyllin · PENTIFYLLINE · Hexyltheobromine · 1-hexyl-theobromin
Identifikatoren & physikalische Daten
| CAS No. | 1028-33-7 |
|---|---|
| Summenformel | C13H20N4O2 |
| Durchschnittliche Molmasse | 264,32 g/mol |
| Monoisotopische Masse | 264,15862589 g/mol |
| SMILES | CCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O |
| InChIKey | MRWQRJMESRRJJB-UHFFFAOYSA-N |
| PubChem CID | 70569 |
| ChEMBL | CHEMBL2105338 |
| ChEBI | CHEBI:135091 |
| EC No. | 213-842-0 |
| DTXSID | DTXSID2057609 |
| Lokaler Name | Pentifyllin |
Chemische & physikalische Eigenschaften
| XLogP | 2,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 58,4 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 19 |
| Formalladung | 0 |
| Komplexität | 361 |
| LogP (Verteilungskoeffizient) | 1.2 |
| Human Drugs | Pharmaceuticals |
| Schmelzpunkt | 80-81°C |
| Siedepunkt | 452.5±37.0 °C(Predicted) |
| Dichte | 1.23±0.1 g/cm3(Predicted) |
| pKa (Säurekonstante) | 0.53±0.70(Predicted) |
| Merck | 14,7127 |
| BRN | 270632 |
| CAS Datenbank | 1028-33-7(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (80%): Harmful if swallowed [Warning Acute toxicity, oral]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)Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (20%) |
| TSCA-Inventar-Status | T |
| RTECS-Nr. | UO8450000 |
| R-Sätze (R) | 22 |
| Gefahrensymbole | Xi,Xn |
| Sicherheitshinweise (S) | 22-36/37-36 |
| Gefahrenklasse | IRRITANT-HARMFUL |
Anwendungen & Verwendung
Verwenden
Stabilizer of vitamin preparations: Nook, Eidebenz, DE 1810705 (1970 to Chem. Werke Albert).