HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Hydroxytamoxifen
4-OHT · hydroxytamoxifen · trans-4-Hydroxytamoxifen, (Z)-4-(1-[4-(Dimethylaminoethoxy)phenyl]-2-phenyl-1-butenyl)phenol · C05011 · (Z)-4-OHT · ici79,280 · (E)-4’4-Benzyloxy β4-HYDROXYTAMOXIFEN · TAMOXIFEN, 4-HYDROXY-
Identifikatoren & physikalische Daten
| CAS No. | 68047-06-3 |
|---|---|
| Summenformel | C26H29NO2 |
| Durchschnittliche Molmasse | 387,5 g/mol |
| Monoisotopische Masse | 387,21982917 g/mol |
| SMILES | CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 |
| InChIKey | TXUZVZSFRXZGTL-QPLCGJKRSA-N |
| PubChem CID | 449459 |
| ChEMBL | CHEMBL489 |
| ChEBI | CHEBI:44616 |
| EC No. | 635-210-7 |
| DTXSID | DTXSID7022384 |
Chemische & physikalische Eigenschaften
| XLogP | 6,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 32,7 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 8 |
| Schwere Atome | 29 |
| Formalladung | 0 |
| Komplexität | 493 |
| Arzneimittel | Pharmaceuticals -> AntibioticsPharmaceuticals -> Listed in ZINC15 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Schmelzpunkt | 105-107°C |
| Siedepunkt | 513.45°C (rough estimate) |
| Dichte | 1.1005 (rough estimate) |
| Brechungsindex | 1.6000 (estimate) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | 95% ethanol: 20 mg/mL |
| Aggregatzustand | powder |
| pKa (Säurekonstante) | 10.35±0.15(Predicted) |
| Farbe | white |
| Stabilität | Stable. Store cool. Incompatible with strong oxidizing agents. |
| InChI | InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25- |
| InChIKey | TXUZVZSFRXZGTL-OCEACIFDSA-N |
| SMILES | C1(O)=CC=C(/C(/C2=CC=C(OCCN(C)C)C=C2)=C(/C2=CC=CC=C2)\CC)C=C1 |
| CAS Datenbank | 68047-06-3 |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P203, P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 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 (100%) |
| Carcinogen Classification | No indication of carcinogenicity to humans (not listed by IARC). |
| Wassergefährdungsklasse (WGK) | 3 |
| RTECS-Nr. | SL1210000 |
| R-Sätze (R) | 20/21/22-63 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 22-23-36 |
| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
| Gefahrenklasse | Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1Carc. 1BRepr. 1B |
Anwendungen & Verwendung
Verwenden
A hydroxylated analogue of tamoxifen with anti-estrogenic properties. A metabolite of Tamoxifen.