HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Hydroxy-2-benzopyron
AURORA KA-3736 · 3-hydroxy-coumari · 3-HYDROXYCOUMARIN · 3-Hydroxycoumarine · HYDROXYCOUMARIN, 3- · 2,3-DIHYDROXYCOUMARIN · 3-hydroxy-2-benzopyrone · HYDROXYCOUMARIN, 3-(RG)
Identifikatoren & physikalische Daten
| CAS No. | 939-19-5 |
|---|---|
| Summenformel | C9H6O3 |
| Durchschnittliche Molmasse | 162,14 g/mol |
| Monoisotopische Masse | 162,03169405 g/mol |
| SMILES | O=c1oc2ccccc2cc1O |
| InChIKey | MJKVTPMWOKAVMS-UHFFFAOYSA-N |
| PubChem CID | 13650 |
| ChEMBL | CHEMBL150372 |
| ChEBI | CHEBI:113542 |
| EC No. | 213-355-3 |
| DTXSID | DTXSID50239863 |
| Lokaler Name | 3-Hydroxy-2-benzopyron |
Chemische & physikalische Eigenschaften
| XLogP | 1,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 46,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 232 |
| Schmelzpunkt | 153-157 °C (lit.) |
| Siedepunkt | 369.9±42.0 °C(Predicted) |
| Dichte | 1.446±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | DMF: 15 mg/ml,DMF:PBS (pH 7.2) (1:4): 0.20 mg/ml,DMSO: 10 mg/ml,Ethanol: 1 mg/ml |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 8.24±0.20(Predicted) |
| Farbe | White to Orange to Green |
| InChI | 1S/C9H6O3/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5,10H |
| InChIKey | MJKVTPMWOKAVMS-UHFFFAOYSA-N |
| SMILES | OC1=Cc2ccccc2OC1=O |
| LogP (Verteilungskoeffizient) | 1.600 (est) |
| CAS Datenbank | 939-19-5(CAS DataBase Reference) |
Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | 3 |
|---|---|
| Zollcode | 2932990090 |
| RTECS-Nr. | GN6797000 |
| R-Sätze (R) | 22-36/37/38 |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 22-24/25-36-26 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 Oral |
Anwendungen & Verwendung
Verwenden
3-Hydroxycoumarin is a derivative compound and a metabolite of Coumarin. Coumarin is a natural chemical compound found in many plants. Coumarin is used as a precursor in the synthesis of anticougulant pharmaceuticals like coumadin and potent anticougulant rodenticides. Hydroxycoumarins are potent α-glucosidase inhibitors.