HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
7-Benzyl-8-bromo-3-methylxanthine
7-benzyl-8-bromo-3-methyl-1H-purine-2,6(3H,7H)-dione · 7-Benzyl-8-bromo-3-methyl-3,7-dihydro-1H-purine-2,6-dione · 8-BroMo-3,7-dihydro-3-Methyl-7-(phenylMethyl)-1H-purine-2,6-dione · 1H-Purine-2,6-dione, 8-bromo-3,7-dihydro-3-methyl-7-(phenylmethyl)-
Identifikatoren & physikalische Daten
| CAS No. | 93703-26-5 |
|---|---|
| Summenformel | C13H11BrN4O2 |
| Durchschnittliche Molmasse | 335,16 g/mol |
| Monoisotopische Masse | 334,00653769 g/mol |
| SMILES | Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2Cc1ccccc1 |
| InChIKey | SFIWIEFIJQKWQZ-UHFFFAOYSA-N |
| PubChem CID | 836152 |
| ChEMBL | CHEMBL1311662 |
| DTXSID | DTXSID70356889 |
Chemische & physikalische Eigenschaften
| XLogP | 2 |
|---|---|
| Polarare Oberfläche (TPSA) | 67,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 20 |
| Formalladung | 0 |
| Komplexität | 413 |
| Löslichkeit | 42.7 [ug/mL] (The mean of the results at pH 7.4) |
| Dichte | 1.73±0.1 g/cm3(Predicted) |
| pKa (Säurekonstante) | 9.06±0.70(Predicted) |
Anwendungen & Verwendung
Verwenden
8-Bromo-3,7-dihydro-3-methyl-7-(phenylmethyl)-1H-purine-2,6-dione,is a substituted derivative of of Xanthine (X499950), found in animal organs, yeast, potatoes, coffee beans, tea. It can also be used for the synthesis of Linagliptin (L465900), which is a novel potent and selective dipeptidyl peptidase-4 (DPP-4) inhibitor with potential use in the treatment of type 2 diabetes.