HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Daidzein
7-hydroxy-3-(4-hydroxyphenyl-2,3,5,6-d4)-4H-1-benzopyran-4-one
Identifikatoren & physikalische Daten
| CAS No. | 1219803-57-2 |
|---|---|
| Summenformel | C15H10O4 |
| Durchschnittliche Molmasse | 254,24 g/mol |
| SMILES | O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12 |
| InChIKey | ZQSIJRDFPHDXIC-UHFFFAOYSA-N |
| ChEMBL | CHEMBL8145 |
| ChEBI | CHEBI:28197 |
| EC No. | 207-635-4 |
Chemische & physikalische Eigenschaften
| XLogP | 2,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 66,8 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 19 |
| Formalladung | 0 |
| Komplexität | 382 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| Lipide | Polyketides [PK] -> Flavonoids [PK12] -> Isoflavonoids [PK1205] |
| LogP (Verteilungskoeffizient) | 3.42 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Schmelzpunkt | 323 °C |
| Physical Description | Solid |
| Collision Cross Section | 155.8 Ų [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID9022310]162.33 Ų [M-H]- [CCS Type: DTMethod: stepped-field]156.2 Ų [M+H]+ |
| Lagerbedingungen | Store at -20°C |
| Löslichkeit | DMF: 10 mg/ml,DMSO: 30 mg/ml,Ethanol: 0.1 mg/ml |
| Aggregatzustand | A solid |
| Farbe | White to off-white |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 3.7% (3 of 81) of reports.WarningH315 (95.1%): Causes skin irritation [Warning Skin corrosion/irritation]P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)Aggregated GHS information provided per 81 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | 4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-hydroxyphenyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| Hazard Classes and Categories | Skin Irrit. 2 (95.1%) |
| Carcinogen Classification | No indication of carcinogenicity to humans (not listed by IARC). |
| Alarmwort | Warnung |
| Gefahrenhinweise | Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H315 |
Anwendungen & Verwendung
Verwenden
Daidzein-d4 (4-hydroxyphenyl-2,3,5,6-d4) (CAS# 1219803-57-2) is a useful isotopically labeled research compound.