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Pyrimidin-4-carbonsure
PYRIMIDINE-4-CARBOXYLIC ACID · 4-Pyrimidinecarboxylicaci · 4-PYRIMIDINECARBOXYLIC ACID · Pyrimidine-4-carboxylic a... · Pyrimidin-4-yl-carboxylic acid · Pyrimidine-4-carboxylic acid ,98% · 4-Pyrimidinecarboxylic acid (6CI,8CI,9CI) · 4-Carboxypyrimidine, 4-Carboxy-1,3-diazine
Identifikatoren & physikalische Daten
| CAS No. | 31462-59-6 |
|---|---|
| Summenformel | C5H4N2O2 |
| Durchschnittliche Molmasse | 124,1 g/mol |
| Monoisotopische Masse | 124,02727737 g/mol |
| SMILES | O=C(O)c1ccncn1 |
| InChIKey | YPOXGDJGKBXRFP-UHFFFAOYSA-N |
| PubChem CID | 169306 |
| ChEMBL | CHEMBL5197448 |
| EC No. | 250-641-7 |
| DTXSID | DTXSID6067624 |
| Lokaler Name | Pyrimidin-4-carbonsure |
Chemische & physikalische Eigenschaften
| XLogP | 0 |
|---|---|
| Polarare Oberfläche (TPSA) | 63,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 116 |
| Schmelzpunkt | 229.8-231.9°C |
| Siedepunkt | 318.7±15.0 °C(Predicted) |
| Dichte | 1.403±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | DMF: 5 mg/mlDMSO: 20 mg/mlEthanol: 0.25 mg/mlPBS (pH 7.2): 1 mg/ml |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 2.81±0.10(Predicted) |
| Farbe | White to Light yellow |
| InChI | InChI=1S/C5H4N2O2/c8-5(9)4-1-2-6-3-7-4/h1-3H,(H,8,9) |
| InChIKey | YPOXGDJGKBXRFP-UHFFFAOYSA-N |
| SMILES | C1=NC=CC(C(O)=O)=N1 |
| CAS Datenbank | 31462-59-6(CAS DataBase Reference) |
| EPA chemische Informationen | 4-Pyrimidinecarboxylic acid (31462-59-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Eye Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29339900 |
| R-Sätze (R) | 36 |
| Gefahrensymbole | Xi,Xn |
| Sicherheitshinweise (S) | 26 |
| Gefahrenklasse | IRRITANTEye Irrit. 2 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-Pyrimidinecarboxylic Acid is a reactant in copper-catalyzed heteroaryl carboxamide-directed ortho-amination of anilines with cyclic alkylamines.