HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3,5-Diiodthyronin
3,5-T2 · diiodothyronine · 3,5-DIIODO-4-(4-HYDROXYPHENOXY)-L-PHENYLALANINE · L-T2 · Nsc90469 · abs42008180 · L-Diiodothyronine · Diiodo-L-thyronine
Identifikatoren & physikalische Daten
| CAS No. | 1041-01-6 |
|---|---|
| Summenformel | C15H13I2NO4 |
| Durchschnittliche Molmasse | 525,08 g/mol |
| Monoisotopische Masse | 524,8934 g/mol |
| SMILES | N[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O |
| InChIKey | ZHSOTLOTTDYIIK-ZDUSSCGKSA-N |
| PubChem CID | 92859 |
| ChEMBL | CHEMBL1743303 |
| ChEBI | CHEBI:94696 |
| DTXSID | DTXSID801016529 |
| Lokaler Name | 3,5-Diiodthyronin |
Chemische & physikalische Eigenschaften
| XLogP | 1,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 92,8 |
| H-Brücken-Donoren | 3 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 22 |
| Formalladung | 0 |
| Komplexität | 365 |
| Collision Cross Section | 198.5 Ų [M+H]+ [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]188.2 Ų [M-H]- [CCS Type: DT189.4 Ų [M+Na]+ [CCS Type: DT189.2 Ų [M+Na]+198.4 Ų [M+H]+ |
| Schmelzpunkt | 255-260 °C (dec.) |
| Siedepunkt | 559.4±50.0 °C(Predicted) |
| Dichte | 2.095±0.06 g/cm3(Predicted) |
| Dampfdruck | 0.011Pa at 45℃ |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Store in freezer, under -20°C |
| Löslichkeit | Acidic Alcohol (Slightly), Aqueous Base (Slightly)20.147mg/L at 20℃ |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 2.15±0.30(Predicted) |
| Farbe | White to Light Brown |
| BRN | 2707891 |
| Stabilität | Hygroscopic |
| Hauptanwendungen | pharmaceutical |
| InChI | 1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1 |
| InChIKey | ZHSOTLOTTDYIIK-ZDUSSCGKSA-N |
| SMILES | Ic1c(c(cc(c1)C[C@H](N)C(=O)O)I)Oc2ccc(cc2)O |
| LogP (Verteilungskoeffizient) | 1.1 at 25℃ |
| CAS Datenbank | 1041-01-6(CAS DataBase Reference) |
Sicherheit & Vorschriften
| F | 8 |
|---|---|
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29225090 |
| R-Sätze (R) | 22 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 24/25 |
| Lagerklasse | 13 - Non Combustible Solids |
| Gefahrenklasse | Aquatic Chronic 3 |
Anwendungen & Verwendung
Verwenden
3,5-Diiodo-L-thyronine is an iodinated thyronine hormone that regulates gene activity affecting processes such as homeostasis, lipid metabolism and insulin resistance.