HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Pyrrole-3-carboxylic acid
EOS-61578 · 1H-Pyrrole-3-carb · Pyrrole-3-Carboxylic · 3-Carboxy-1H-pyrrole · Pyrrole-3-carboxylate · 1H-Pyrrole-3-carboxylic · Pyrrole-3-carboxylicAci · 1H-Pyrrole-3-carboxylate
Identifikatoren & physikalische Daten
| CAS No. | 931-03-3 |
|---|---|
| Summenformel | C5H5NO2 |
| Durchschnittliche Molmasse | 111,1 g/mol |
| Monoisotopische Masse | 111,0320284 g/mol |
| SMILES | O=C(O)c1cc[nH]c1 |
| InChIKey | DOYOPBSXEIZLRE-UHFFFAOYSA-N |
| PubChem CID | 101030 |
| ChEMBL | CHEMBL79155 |
| ChEBI | CHEBI:68076 |
| EC No. | 635-094-8 |
| DTXSID | DTXSID90900989 |
Chemische & physikalische Eigenschaften
| XLogP | 0,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 53,1 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 103 |
| Schmelzpunkt | 209°C |
| Siedepunkt | 340.3±15.0 °C(Predicted) |
| Dichte | 1.383±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | pK1:4.453 (25°C) |
| Farbe | White to Light orange to Yellow |
| Löslichkeit | Soluble in water. |
| BRN | 108642 |
| InChI | 1S/C5H5NO2/c7-5(8)4-1-2-6-3-4/h1-3,6H,(H,7,8) |
| InChIKey | DOYOPBSXEIZLRE-UHFFFAOYSA-N |
| SMILES | OC(=O)c1cc[nH]c1 |
| CAS Datenbank | 931-03-3(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (97.6%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 2933998090 |
| R-Sätze (R) | 22-36 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 26 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 OralEye Irrit. 2 |
Anwendungen & Verwendung
Verwenden
Pyrrole-3-carboxylic Acid is used in the preparation of isoindolinone compds. as cereblon inhibitors and GSPT1 degraders.