HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-(4-Hydroxy-3,5-diiodphenoxy)-3,5-diiodphenylessigsure
TETRAC · Tetrac, 10 mM in DMSO · T4-Acetic acid impurity · tetraiodothyroaceticacid · Liothyronine EP Impurity D · Levothyroxine – Impurity D · Levothyroxine EP Impurity D · Linagliptin Impurity CD10097
Identifikatoren & physikalische Daten
| CAS No. | 67-30-1 |
|---|---|
| Summenformel | C14H8I4O4 |
| Durchschnittliche Molmasse | 747,83 g/mol |
| Monoisotopische Masse | 747,66015074 g/mol |
| SMILES | O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1 |
| InChIKey | PPJYSSNKSXAVDB-UHFFFAOYSA-N |
| PubChem CID | 65552 |
| ChEMBL | CHEMBL549748 |
| ChEBI | CHEBI:131194 |
| EC No. | 200-649-1 |
| DTXSID | DTXSID5048186 |
| Lokaler Name | 4-(4-Hydroxy-3,5-diiodphenoxy)-3,5-diiodphenylessigsure |
Chemische & physikalische Eigenschaften
| XLogP | 5,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 66,8 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 22 |
| Formalladung | 0 |
| Komplexität | 373 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Collision Cross Section | 203.1 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID5048186] |
| Schmelzpunkt | 219-220 °C (decomp) |
| Siedepunkt | 544.8±50.0 °C(Predicted) |
| Dichte | 2.727±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Store in freezer, under -20°C |
| Löslichkeit | acetone: soluble19.60 - 20.40mg/mL, clear, colorless (or faintly yellow to yellow) |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 3.98±0.10(Predicted) |
| Farbe | White to Yellow to Green |
| InChI | InChI=1S/C14H8I4O4/c15-8-4-7(5-9(16)13(8)21)22-14-10(17)1-6(2-11(14)18)3-12(19)20/h1-2,4-5,21H,3H2,(H,19,20) |
| InChIKey | PPJYSSNKSXAVDB-UHFFFAOYSA-N |
| SMILES | C1(CC(O)=O)=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1 |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 1 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 2811 6.1/PG 1 |
| Zollcode | 2916.39.7900 |
| RTECS-Nr. | CY1585800 |
| R-Sätze (R) | 28 |
| Gefahrensymbole | T+ |
| Sicherheitshinweise (S) | 45 |
| Gefahrenklasse | 6.1Acute Tox. 2 Oral |
| Lagerklasse | 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials |
Anwendungen & Verwendung
Verwenden
Thyroid hormone analogue