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D-4-(4-Hydroxy-3,5-diiodphenoxy)-3,5-diiodbenzylalanin
D-T4 · DEBETROL · D-THYROXINE · of D-Thyroxine · dextrothyroxine · D-Thyroxine,97% · Thyroxine, D- (8CI) · D-thyroxine free acid
Identifikatoren & physikalische Daten
| CAS No. | 51-49-0 |
|---|---|
| Summenformel | C15H11I4NO4 |
| Durchschnittliche Molmasse | 776,87 g/mol |
| Monoisotopische Masse | 776,6867 g/mol |
| SMILES | [NH3+][C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-] |
| InChIKey | XUIIKFGFIJCVMT-GFCCVEGCSA-N |
| PubChem CID | 90657408 |
| Lokaler Name | D-4-(4-Hydroxy-3,5-diiodphenoxy)-3,5-diiodbenzylalanin |
Chemische & physikalische Eigenschaften
| XLogP | 3 |
|---|---|
| Polarare Oberfläche (TPSA) | 97,2 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 24 |
| Formalladung | 0 |
| Komplexität | 414 |
| LogP (Verteilungskoeffizient) | 4 |
| Löslichkeit | 8.98e-03 g/LAcidic Alcohol (Slightly), Aqueous Acid (Slightly, Sonicated), Aqueous Base (Slightly) |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Schmelzpunkt | 235-236 °C235 - 236 °C~235 °C (dec.) |
| Physical Description | Solid |
| Siedepunkt | 576.3±50.0 °C(Predicted) |
| Dichte | 2.4440 (estimate) |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Store in freezer, under -20°C |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 2.12±0.30(Predicted) |
| Farbe | Off-White to Beige |
| Stabilität | Hygroscopic |
| InChI | InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m1/s1 |
| InChIKey | XUIIKFGFIJCVMT-GFCCVEGCSA-N |
| SMILES | C(O)(=O)[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)N |
| CAS Datenbank | 51-49-0(CAS DataBase Reference) |
Sicherheit & Vorschriften
| F | 8-10 |
|---|---|
| Wassergefährdungsklasse (WGK) | 3 |
| R-Sätze (R) | 20/21/22-40 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 36/37-36-22 |
Anwendungen & Verwendung
Verwenden
One of the thyroid hormones involved in the maintenance of metabolic homeostasis. Synthesized and stored as amino acid residues of thyroglobulin, the major protein component of the thyroid follicular colloid. Synthesis and secretion are regulated by the pituitary hormone (TSH). Deiodinated in peripheral tissues to the active metabolite, liothyronine. The D-form has very little activity as a thyroid hormone, but has been used to treat hyperlipidemia.