HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Pyrrol-2-carbonsure
1H-PYRROLE-2-CARBOXYLIC ACID · Minalin · Minaline · 2-Mialine · H-PYL(2)-OH · H-PYLE(2)-OH · 2-CARBOXYPYRROLE · TIMTEC-BB SBB004332
Identifikatoren & physikalische Daten
| CAS No. | 634-97-9 |
|---|---|
| Summenformel | C5H5NO2 |
| Durchschnittliche Molmasse | 111,1 g/mol |
| Monoisotopische Masse | 111,0320284 g/mol |
| SMILES | O=C(O)c1ccc[nH]1 |
| InChIKey | WRHZVMBBRYBTKZ-UHFFFAOYSA-N |
| PubChem CID | 12473 |
| ChEMBL | CHEMBL509027 |
| ChEBI | CHEBI:36751 |
| EC No. | 211-221-9 |
| DTXSID | DTXSID50212813 |
| Lokaler Name | Pyrrol-2-carbonsure |
Chemische & physikalische Eigenschaften
| XLogP | 0,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 53,1 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 103 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| SpringerMaterials Properties | Boiling point |
| LogP (Verteilungskoeffizient) | 0.85 |
| Physical Description | Solid |
| Collision Cross Section | 113.8 Ų [M-H]- [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]114.3 Ų [M-H]- |
| Schmelzpunkt | 204-208 °C (dec.) (lit.) |
| Siedepunkt | 340.3±15.0 °C(Predicted) |
| Dichte | 0.862 |
| Brechungsindex | 1.441-1.445 |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | Soluble in methanol. |
| Aggregatzustand | Powder |
| pKa (Säurekonstante) | 4.45(at 20℃) |
| Farbe | White to off-white to pale pink |
| BRN | 80825 |
| InChI | InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8) |
| InChIKey | WRHZVMBBRYBTKZ-UHFFFAOYSA-N |
| SMILES | N1C=CC=C1C(O)=O |
| CAS Datenbank | 634-97-9(CAS DataBase Reference) |
| NIST chemische Informationen | Pyrrole-2-carboxylic acid(634-97-9) |
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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | 1H-Pyrrole-2-carboxylic acid: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29339900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
Pyrrole-2-carboxylic acid is small amphoteric polar metabolite produced by many Streptomyces species, often co-produced with its dimer, pyrocoll. Pyrrole-2-carboxylic acid is an important dereplication standard in discovery, displaying a distinctive UV spectrum and a broad range of biological activities, albeit weak. More recently, pyrrole-2-carboxylic has demonstrated antiparasitic activity against Trypanosomes by selective proline racemase inhibition and has potent antifungal activity against Phytophthora.