HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Diureidoessigsure
allantoic · allantoicaci · ALLANTOIC ACID · allantoicacidfreeacid · 2,2-diureidoacetic acid · Allantoic acid potassium salt · 2,2-bis(carbamoylamino)acetic acid · bis[(aminocarbonyl)amino]-aceticaci
Identifikatoren & physikalische Daten
| CAS No. | 99-16-1 |
|---|---|
| Summenformel | C4H8N4O4 |
| Durchschnittliche Molmasse | 176,13 g/mol |
| Monoisotopische Masse | 176,05455474 g/mol |
| SMILES | NC(=O)NC(NC(N)=O)C(=O)O |
| InChIKey | NUCLJNSWZCHRKL-UHFFFAOYSA-N |
| PubChem CID | 203 |
| ChEBI | CHEBI:30837 |
| EC No. | 202-735-4 |
| DTXSID | DTXSID3059187 |
| Lokaler Name | Diureidoessigsure |
Chemische & physikalische Eigenschaften
| XLogP | -2,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 148 |
| H-Brücken-Donoren | 5 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 199 |
| Stoffklassen | Nitrogen Compounds -> Amino Carboxylic Acids |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| SpringerMaterials Properties | Nuclear quadrupole resonance spectroscopy |
| Schmelzpunkt | 180 - 181 °C168 °C |
| Physical Description | Solid[Sigma-Aldrich MSDS] |
| Collision Cross Section | 143 Ų [M+Na]+ [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)] |
| Siedepunkt | 439.2±45.0 °C(Predicted) |
| Dichte | 1.618±0.06 g/cm3(Predicted) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | Aqueous Base (Slightly, Sonicated) |
| pKa (Säurekonstante) | 2.97±0.10(Predicted) |
| Aggregatzustand | Solid |
| Farbe | White to Off-White |
| InChI | InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12) |
| InChIKey | NUCLJNSWZCHRKL-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C(NC(N)=O)NC(N)=O |
| CAS Datenbank | 99-16-1 |
| EPA chemische Informationen | Acetic acid, bis[(aminocarbonyl)amino]- (99-16-1) |
Sicherheit & Vorschriften
| Gefahrenübersicht | May cause irritation[Sigma-Aldrich MSDS] |
|---|---|
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 2922500090 |
Anwendungen & Verwendung
Verwenden
Allantoic acid is used as an metabolic intermediate in nucleic acid metabolism.
Herstellung & Synthese
synthetische
Allantoic acid is a crystalline acid obtained by hydrolysis of allantoin.In nature, allantoic acid is produced from allantoin by the enzyme allantoinase.