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3,7-Dihydro-1-methyl-1H-purin-2,6-dion
1-Methyl-3,7-dihydro-1H-purine-2,6-dione · METHYLXANTHINES · 1-Methyl-1H-purine-2,6(3H,7H)-dione · 1-METHYLXANTHINE · 1-methyl-xanthin · Xanthine, 1-methyl- · 1-Methyl Xanthine 1 · 1-Methylxanthine>1-methyl-7H-xanthine
Identifikatoren & physikalische Daten
| CAS No. | 6136-37-4 |
|---|---|
| Summenformel | C6H6N4O2 |
| Durchschnittliche Molmasse | 166,14 g/mol |
| Monoisotopische Masse | 166,04907543 g/mol |
| SMILES | Cn1c(=O)[nH]c2nc[nH]c2c1=O |
| InChIKey | MVOYJPOZRLFTCP-UHFFFAOYSA-N |
| PubChem CID | 80220 |
| ChEMBL | CHEMBL1250 |
| ChEBI | CHEBI:68444 |
| EC No. | 228-108-5 |
| DTXSID | DTXSID30210271 |
| Lokaler Name | 3,7-Dihydro-1-methyl-1H-purin-2,6-dion |
Chemische & physikalische Eigenschaften
| XLogP | -0,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 78,1 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 242 |
| Stoffklassen | Nitrogen Compounds -> Purines |
| Arzneimittel | Pharmaceuticals -> Metabolite of Caffeine, Theophylline |
| LogP (Verteilungskoeffizient) | -0.27 |
| Löslichkeit | >24.9 [ug/mL] (The mean of the results at pH 7.4)Aqueous Base (Slightly), DMSO (Slightly) |
| Physical Description | Light yellow powder[Aldrich MSDS]Solid |
| Collision Cross Section | 124.23 Ų [M-H]- [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)] |
| Schmelzpunkt | ≥300 °C |
| Dichte | 1.539±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | pK1:7.70pK2:12.0 (25°C) |
| Farbe | Pale Yellow to Dark Yellow |
| BRN | 171507 |
| InChI | InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12) |
| InChIKey | MVOYJPOZRLFTCP-UHFFFAOYSA-N |
| SMILES | N1C2=C(NC(=O)N(C)C2=O)NC=1 |
| CAS Datenbank | 6136-37-4(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (33.3%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Gefahrenübersicht | May cause irritationTargets nerves, heart, and kidney[Aldrich MSDS] See 1,7-Dimethylxanthine. See Caffeine which is 1,3,7-Trimethylxanthine. |
| Hazard Classes and Categories | Skin Irrit. 2 (66.7%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29335990 |
| RTECS-Nr. | ZD8575000 |
| R-Sätze (R) | 26/27/28 |
| Gefahrensymbole | T+ |
| Sicherheitshinweise (S) | 22-24/25 |
| Lagerklasse | 13 - Non Combustible Solids |
Anwendungen & Verwendung
Verwenden
A metabolite of Theophylline.