HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3,7-Dihydro-1,3-dimethyl-7-(phenylmethyl)-1H-purine-2,6-dione
7-Benzyltheophylline · 7-benzyl-1,3-dimethylpurine-2,6-dione · 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(phenylmethyl)-
Identifikatoren & physikalische Daten
| CAS No. | 1807-85-8 |
|---|---|
| Summenformel | C14H14N4O2 |
| Durchschnittliche Molmasse | 270,29 g/mol |
| Monoisotopische Masse | 270,1116757 g/mol |
| SMILES | Cn1c(=O)c2c(ncn2Cc2ccccc2)n(C)c1=O |
| InChIKey | WXWQVDBZDNPNLZ-UHFFFAOYSA-N |
| PubChem CID | 95028 |
| ChEMBL | CHEMBL24759 |
| EC No. | 105-066-5 |
| DTXSID | DTXSID20170996 |
Chemische & physikalische Eigenschaften
| XLogP | 1,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 58,4 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 20 |
| Formalladung | 0 |
| Komplexität | 408 |
| Schmelzpunkt | 158 °C |
| Siedepunkt | 489.6±37.0 °C(Predicted) |
| Dichte | 1.33±0.1 g/cm3(Predicted) |
| Löslichkeit | MeOH, DMSO |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 0.33±0.70(Predicted) |
| Farbe | Beige |
Anwendungen & Verwendung
Verwenden
7-Benzyltheophylline is an intermediate in the synthesis of Theophylline (T343850) which is a Xanthine derivative with diuretic, cardiac stimulant and smooth muscle relaxant activities; isomeric with theobromine. Small amounts occur in tea. Bronchodilator.