HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
8-Bromtheophyllin
bromotheophylline · Nsc164940 · AKOS NCG-0005 · 8-Bromotheophyline · 8-BROMOTHEOPHYLLINE · LABOTEST-BB LT00134545 · Theophylline, 8-bromo- · 8-BROMOTHEOPHYLLINE 97%
Identifikatoren & physikalische Daten
| CAS No. | 10381-75-6 |
|---|---|
| Summenformel | C7H7BrN4O2 |
| Durchschnittliche Molmasse | 259,06 g/mol |
| Monoisotopische Masse | 257,97524 g/mol |
| SMILES | Cn1c(=O)c2[nH]c(Br)nc2n(C)c1=O |
| InChIKey | SKTFQHRVFFOHTQ-UHFFFAOYSA-N |
| PubChem CID | 11808 |
| EC No. | 233-846-6 |
| DTXSID | DTXSID7044768 |
| Lokaler Name | 8-Bromtheophyllin |
Chemische & physikalische Eigenschaften
| XLogP | 1 |
|---|---|
| Polarare Oberfläche (TPSA) | 69,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 297 |
| Löslichkeit | SolubleDMSO (Slightly), Methanol (Slightly, Heated) |
| Siedepunkt | Decomposes at 300 ºC469.5±55.0 °C(Predicted) |
| Schmelzpunkt | 295-316 ºC295-297°C |
| Dissociation Constants | 5.45 |
| Dichte | 1.862±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
| pKa (Säurekonstante) | pKa 5.45±0.1(H2O t=24) (Uncertain) |
| Aggregatzustand | Solid |
| Farbe | White to Off-White |
| BRN | 203069 |
| CAS Datenbank | 10381-75-6 |
| EPA chemische Informationen | 1H-Purine-2,6-dione, 8-bromo-3,7-dihydro-1,3-dimethyl- (10381-75-6) |
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. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%)Skin Irrit. 2 (100%)Eye Irrit. 2A (100%)STOT SE 3 (100%) |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 2811 |
| Zollcode | 29395900 |
| R-Sätze (R) | 20/21/22 |
| Sicherheitshinweise (S) | 24/25-36/37 |
| Gefahrenklasse | 6.1(b) |
| Verpackungsgruppe | III |
Anwendungen & Verwendung
Verwenden
The active component in the diuretic Diurex.