HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2,4-Dihydroxypyrimidin-5-carbonsure
Uracil 5-carboxylate · 5-Pyrimidinecarboxylic · URACIL-5-CARBOXYLIC ACID · NSC 79561 · ISO-OROTIC ACID · 5-carboxyuracil · Uracil Impurity 1 · RARECHEM AL BO 2377
Identifikatoren & physikalische Daten
| CAS No. | 23945-44-0 |
|---|---|
| Summenformel | C5H4N2O4 |
| Durchschnittliche Molmasse | 156,1 g/mol |
| Monoisotopische Masse | 156,01710661 g/mol |
| SMILES | O=C(O)c1c[nH]c(=O)[nH]c1=O |
| InChIKey | ZXYAAVBXHKCJJB-UHFFFAOYSA-N |
| PubChem CID | 90301 |
| ChEMBL | CHEMBL1213478 |
| ChEBI | CHEBI:17477 |
| EC No. | 245-947-2 |
| DTXSID | DTXSID1066942 |
| Lokaler Name | 2,4-Dihydroxypyrimidin-5-carbonsure |
Chemische & physikalische Eigenschaften
| XLogP | -0,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 95,5 |
| H-Brücken-Donoren | 3 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 268 |
| SpringerMaterials Properties | Nuclear quadrupole resonance spectroscopy |
| Collision Cross Section | 118.9 Ų [M-H]- [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]122.93 Ų [M-H]- [CCS Type: DTMethod: stepped-field]119.3 Ų [M-H]- |
| Schmelzpunkt | 283 °C (dec.)(lit.) |
| Siedepunkt | 280.29°C (rough estimate) |
| Dichte | 1.6814 (rough estimate) |
| Brechungsindex | 1.4800 (estimate) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | Soluble in DMSO1.8g/L(20 ºC) |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | 5.08±0.20(Predicted) |
| Farbe | White to slightly yellow |
| InChI | InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11) |
| InChIKey | ZXYAAVBXHKCJJB-UHFFFAOYSA-N |
| SMILES | C1(=O)NC=C(C(O)=O)C(=O)N1 |
| CAS Datenbank | 23945-44-0(CAS DataBase Reference) |
| EPA chemische Informationen | 5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-2,4-dioxo- (23945-44-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, 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. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29335990 |
| R-Sätze (R) | 36/37/38 |
| Sicherheitshinweise (S) | 24/25 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
2,4-Dihydroxypyrimidine-5-carboxylic acid (Uracil-5-carboxylic acid) has been used for the visual sensing of melamine (at parts-per-billion (ppb) level) by a highly sensitive analytical method based on Au nanoparticles.