HuagongsheHuagongshe Chemistry Print Report · For research reference only
3,3',5,5'-Tetraiodothyroformic acid
THYROFORMIC ACID · Levothyroxine Impurity-H · Tetraiodothyroformic Acid · 3,5-DIIODOTHYROFORMIC ACID · Levothyroxine EP IMpurity H · Levothyroxine Acid Impurity · Levothyroxine T4 benzoic acid · Levothyroxine Benzoic Acid Impurity
Identifiers & Physical Properties
| CAS No. | 2055-97-2 |
|---|---|
| Molecular formula | C13H6I4O4 |
| Average molar mass | 733.8 g/mol |
| Monoisotopic mass | 733.64450067 g/mol |
| SMILES | O=C(O)c1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1 |
| InChIKey | HKJUOMPYMPXLFS-UHFFFAOYSA-N |
| PubChem CID | 6451352 |
| DTXSID | DTXSID00174553 |
Chemical & Physical Properties
| XLogP | 5.2 |
|---|---|
| Topological polar surface area | 66.8 |
| Hydrogen bond donors | 2 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 3 |
| Heavy atoms | 21 |
| Formal charge | 0 |
| Complexity | 359 |
| Melting point | 236-239°C (dec.) |
| Boiling point | 525.4±50.0 °C(Predicted) |
| Density | 2.830±0.06 g/cm3(Predicted) |
| Storage conditions | Refrigerator |
| Solubility | Chloroform (Slightly), DMSO (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly) |
| pKa (acidity coefficient) | 3.48±0.10(Predicted) |
| Physical state | Solid |
| Color | White to Light Brown |
| Major applications | pharmaceutical small molecule |
| InChI | InChI=1S/C13H6I4O4/c14-7-3-6(4-8(15)11(7)18)21-12-9(16)1-5(13(19)20)2-10(12)17/h1-4,18H,(H,19,20) |
| InChIKey | HKJUOMPYMPXLFS-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1 |
| FDA UNII | 069P3V0KG2 |
Applications & Uses
Uses
3,3'',5,5''-Tetraiodo Thyroformic Acid (Levothyroxine EP Impurity H; T4-Benzoic Acid (USP)) is a thyroid hormone analogue and a potent Thyroxine impurity.