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Harnsure
7,9-Dihydro-1H-purine-2,6,8(3H)-trione · TRIKETOPURINE · 2,6,8-TRIHYDROXYPURINE · Uric aci · NSC 3975 · URIC ACID · URIC OXIDE · UricAcidGr
Identifikatoren & physikalische Daten
| CAS No. | 69-93-2 |
|---|---|
| Summenformel | C5H4N4O3 |
| Durchschnittliche Molmasse | 168,11 g/mol |
| Monoisotopische Masse | 168,02833999 g/mol |
| SMILES | O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1 |
| InChIKey | LEHOTFFKMJEONL-UHFFFAOYSA-N |
| PubChem CID | 1175 |
| ChEMBL | CHEMBL792 |
| ChEBI | CHEBI:17775 |
| EC No. | 200-720-7 |
| DTXSID | DTXSID3042508 |
| Lokaler Name | Harnsure |
Chemische & physikalische Eigenschaften
| XLogP | -1,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 99,3 |
| H-Brücken-Donoren | 4 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 332 |
| Stoffklassen | Nitrogen Compounds -> Purines |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| Kosmetika | Skin conditioningBuffering |
| SpringerMaterials Properties | Crystal structure |
| LogP (Verteilungskoeffizient) | -2.17 |
| Löslichkeit | 0.06 mg/mLAqueous Base (Sparingly, Heated)Soluble in 1M sodium hydroxide solution. Slightly soluble in water. Insoluble in ether and alcohol. |
| Schmelzpunkt | Greater than 300 °C> 300 °C>300 °C (lit.) |
| Physical Description | White odorless solid[Merck Index] Beige powder[Sigma-Aldrich MSDS] |
| Dissociation Constants | 5.4 |
| Collision Cross Section | 126.4 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID3042508]126.93 Ų [M-H]- [CCS Type: DTMethod: stepped-field]127.08 Ų [M-H]- [CCS Type: DT125.5 Ų [M-H]- [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]142.6 Ų [M+Na]+ |
| Siedepunkt | 297.02°C (rough estimate) |
| Dichte | 1,9 g/cm3 |
| Brechungsindex | 1.9900 (estimate) |
| Lagerbedingungen | Sealed in dry,2-8°C |
| pKa (Säurekonstante) | 3.89(at 12℃) |
| Aggregatzustand | crystalline |
| Farbe | White to off-white |
| Geruch | Odorless |
| Biologische Quelle | animal (seabird feces (guano)) |
| Spezifische Wärmekapazität | Cp(crystal): 0.99 J/(g·K), at 25℃ |
| Merck | 14,9875 |
| BRN | 156158 |
| Stabilität | Stable. Incompatible with acids, bases, oxidising agents. |
| Kosmetik-Inhaltsstoffe Funktionen | SKIN CONDITIONINGBUFFERING |
| InChI | 1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) |
| InChIKey | LEHOTFFKMJEONL-UHFFFAOYSA-N |
| SMILES | O=C1NC(=O)C2=C(N1)NC(=O)N2 |
| LogP (Verteilungskoeffizient) | -1.730 (est) |
| CAS Datenbank | 69-93-2(CAS DataBase Reference) |
| EPA chemische Informationen | Uric acid (69-93-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 96.8% (30 of 31) of all reports.Not ClassifiedAggregated GHS information provided per 31 reports by companies from 2 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: 1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-Status: Active Update: 12-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/234781H-Purine-2,6,8(3H)-trione, 7,9-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 irritationReproductive effects observed in rats[Sigma-Aldrich MSDS] |
| Hazard Classes and Categories | Not Classified |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29339900 |
| RTECS-Nr. | YU7050080 |
| R-Sätze (R) | 33-36/37/38 |
| Toxizität | A nitrogenous end product and the principal excretory product of purine metabolism in mammals. In birds and reptiles, it is the principal end product of nitrogen metabolism in general. Defects in uric acid metabolism and excretion appear to be associated with a number of disease states, and it frequently occurs as a component of renal calculi. It has not been associated closely with toxic insults except in the case of lead poisoning. Lead causes an elevation in blood uric acid concentration (uric acidemia) and a decrease in uric acid excretion. |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 24/25-36-26 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Occurrence
Uric acid is found in the urine, blood, and muscle juices of carnivorous animals (herbivorous animals secrete hippuric acid), in the excrement of birds, serpents and insects, and is an oxidation product of the complex nitrogenous compounds of the animal organism.
Verwenden
Uric Acid is a heterocyclcic compound that is created when purine nucleotides are broken down of by the human body. High blood concetration of Uric Acid is known as hyperuricemia and is often associated with a wide range of disorders and medical conditions such as gout, diabetes and metabolic syndrome. Uric acid may be a marker of oxidative stress and may have a potential therapeutic role as an antioxidant.