HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3,7-Dihydro-7-methyl-1H-purin-2,6-dion
7-methyl-3H-purine-2,6-dione · NSC 7861 · Heteroxanthin · HETEROXANTHINE · 7-Methylxantine · 7-methyl-xanthin · 7-Methylxanthine · 7-METHYLXANTHINE USP/EP/BP
Identifikatoren & physikalische Daten
| CAS No. | 552-62-5 |
|---|---|
| Summenformel | C6H6N4O2 |
| Durchschnittliche Molmasse | 166,14 g/mol |
| Monoisotopische Masse | 166,04907543 g/mol |
| SMILES | Cn1cnc2[nH]c(=O)[nH]c(=O)c21 |
| InChIKey | PFWLFWPASULGAN-UHFFFAOYSA-N |
| PubChem CID | 68374 |
| ChEMBL | CHEMBL321248 |
| ChEBI | CHEBI:48991 |
| EC No. | 209-019-0 |
| DTXSID | DTXSID60203696 |
| Lokaler Name | 3,7-Dihydro-7-methyl-1H-purin-2,6-dion |
Chemische & physikalische Eigenschaften
| XLogP | -0,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 76 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 242 |
| Arzneimittel | Pharmaceuticals -> Metabolite of Caffeine |
| LogP (Verteilungskoeffizient) | -0.89 |
| Schmelzpunkt | > 300 °C≥300 °C |
| Physical Description | Solid |
| Collision Cross Section | 128.75 Ų [M-H]- [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)] |
| Dichte | 1.83±0.1 g/cm3(Predicted) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | DMSO (Slightly, Heated), Methanol (Slightly, Heated)Soluble in dimethyl sulfoxide. Insoluble in water. |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | pK1:8.33pK2:capK3:13 (25°C) |
| Farbe | Light Brown to Light Grey |
| BRN | 171027 |
| InChI | 1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12) |
| InChIKey | PFWLFWPASULGAN-UHFFFAOYSA-N |
| SMILES | Cn1cnc2NC(=O)NC(=O)c12 |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| F | 10 |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29335990 |
| RTECS-Nr. | ZD8925000 |
| R-Sätze (R) | 26/27/28 |
| Gefahrensymbole | T+ |
| Sicherheitshinweise (S) | 22-24/25 |
| Lagerklasse | 13 - Non Combustible Solids |
Anwendungen & Verwendung
Verwenden
7-Methylxanthine can be used as a building block to synthesize tricyclic imidazo[2,1-i]purinone derivatives as potential adenosine receptor antagonists.