HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Purin-2(3H),6(1H)-dion
XANTHINE · Xan · 2,6-DIHYDROXYPURINE · 3,7-Dihydro-1H-purine-2,6-dione · ISOXANTHINE · Xanthin · 7H-xanthine · Dioxopurine
Identifikatoren & physikalische Daten
| CAS No. | 69-89-6 |
|---|---|
| Summenformel | C5H4N4O2 |
| Durchschnittliche Molmasse | 152,11 g/mol |
| Monoisotopische Masse | 152,03342537 g/mol |
| SMILES | O=c1[nH]c(=O)c2[nH]cnc2[nH]1 |
| InChIKey | LRFVTYWOQMYALW-UHFFFAOYSA-N |
| PubChem CID | 1188 |
| ChEMBL | CHEMBL1424 |
| ChEBI | CHEBI:17712 |
| EC No. | 200-718-6 |
| DTXSID | DTXSID4035120 |
| Lokaler Name | Purin-2(3H),6(1H)-dion |
Chemische & physikalische Eigenschaften
| XLogP | -0,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 86,9 |
| H-Brücken-Donoren | 3 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 217 |
| Stoffklassen | Nitrogen Compounds -> Purines |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| Kosmetika | Skin conditioning |
| SpringerMaterials Properties | Nuclear quadrupole resonance spectroscopy |
| LogP (Verteilungskoeffizient) | -0.73 |
| Löslichkeit | 0.069 mg/mL at 16 °C9.5 mg/mL (sodium salt)NH4OH: freely solubleSoluble in water(0.067g/L). |
| Schmelzpunkt | > 300 °C |
| Physical Description | Solid[Merck Index] White odorless powder[Alfa Aesar MSDS] |
| Dissociation Constants | 7.53 |
| Collision Cross Section | 124.36 Ų [M-H]- [CCS Type: DTMethod: stepped-field]129.9 Ų [M+H]+ [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]124 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine]130.3 Ų [M+H]+ [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)]137.3 Ų [M+H]+ |
| Siedepunkt | 274.55°C (rough estimate) |
| Dichte | 1.5452 (rough estimate) |
| Dampfdichte | 5.3 (vs air) |
| Brechungsindex | 1.8500 (estimate) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| pKa (Säurekonstante) | pKa 9.95 (Uncertain) |
| Aggregatzustand | Powder |
| Farbe | White to slightly yellow |
| Geruch | Odorless |
| Biologische Quelle | synthetic (organic) |
| Spezifische Wärmekapazität | Cp(crystal): 0.99 J/(g·K), at 25℃ |
| Merck | 14,10059 |
| BRN | 8733 |
| Kosmetik-Inhaltsstoffe Funktionen | SKIN CONDITIONING |
| InChI | 1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) |
| InChIKey | LRFVTYWOQMYALW-UHFFFAOYSA-N |
| SMILES | O=C1NC(=O)c2nc[nH]c2N1 |
| LogP (Verteilungskoeffizient) | -0.730 |
| CAS Datenbank | 69-89-6(CAS DataBase Reference) |
| NIST chemische Informationen | Xanthine(69-89-6) |
| EPA chemische Informationen | Xanthine (69-89-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 3.7% (3 of 82) of reports.WarningH317 (85.4%): May cause an allergic skin reaction [Warning Sensitization, Skin]P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 82 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 1H-Purine-2,6-dione, 3,7-dihydro-1H-Purine-2,6-dione, 3,9-dihydro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1H-Purine-2,6-dione, 3,9-dihydro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 09-06-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/335941H-Purine-2,6-dione, 3,7-dihydro-: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment |
| Gefahrenübersicht | May cause irritation[Alfa Aesar MSDS] An irritant that may cause severe eye irritationMay cause skin sensitization[Sigma-Aldrich MSDS] PubMed search for (69-89-6[EC/RN Number]) AND (allergic or sensitizer or sensitization or dermatitis): no records supporting skin sensitization[PubMed] |
| Hazard Classes and Categories | Skin Sens. 1 (85.4%) |
| Treatment | Chronic Exposure: Kidney dialysis is usually needed to relieve the symptoms of xanthine toxicity until normal kidney function can be restored. Acute Exposure: EYES: irrigate opened eyes for several minutes under running water. INGESTION: do not induce vomiting. Rinse mouth with water (never give anything by mouth to an unconscious person). Seek immediate medical advice. |
| Gesundheitliche Auswirkungen |
Anwendungen & Verwendung
Verwenden
2,6-Dihydroxypurine was fund in animal organs, yeast, patatoes, coffee beans, tea. 2,6-Dihydroxypurine can be used to relax and widen certain breathing passages of the lungs. It is also found that a large number of derivatives have adenoside receptor antagonist properties.