HuagongsheHuagongshe Chemistry Print Report · For research reference only
3,5-Diiodothyronine, L-
3,5-T2 · diiodothyronine · 3,5-DIIODO-4-(4-HYDROXYPHENOXY)-L-PHENYLALANINE · L-T2 · Nsc90469 · abs42008180 · L-Diiodothyronine · Diiodo-L-thyronine
Identifiers & Physical Properties
| CAS No. | 1041-01-6 |
|---|---|
| Molecular formula | C15H13I2NO4 |
| Average molar mass | 525.08 g/mol |
| Monoisotopic mass | 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 |
Chemical & Physical Properties
| XLogP | 1.1 |
|---|---|
| Topological polar surface area | 92.8 |
| Hydrogen bond donors | 3 |
| Hydrogen bond acceptors | 5 |
| Rotatable bonds | 5 |
| Heavy atoms | 22 |
| Formal charge | 0 |
| Complexity | 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]+ |
| Melting point | 255-260 °C (dec.) |
| Boiling point | 559.4±50.0 °C(Predicted) |
| Density | 2.095±0.06 g/cm3(Predicted) |
| Vapor pressure | 0.011Pa at 45℃ |
| Storage conditions | Keep in dark place,Sealed in dry,Store in freezer, under -20°C |
| Solubility | Acidic Alcohol (Slightly), Aqueous Base (Slightly)20.147mg/L at 20℃ |
| Physical state | Solid |
| pKa (acidity coefficient) | 2.15±0.30(Predicted) |
| Color | White to Light Brown |
| BRN | 2707891 |
| Stability | Hygroscopic |
| Major applications | 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 (partition coefficient) | 1.1 at 25℃ |
| CAS DataBase Reference | 1041-01-6(CAS DataBase Reference) |
| FDA UNII | CAL3MRM51F |
| UNSPSC Code | 41116107 |
| NACRES | NA.24 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302 |
| GHS precautionary statements | P280-P305+P351+P338 |
| Hazard symbols | Xn |
| Risk statements (R) | 22 |
| Safety statements (S) | 24/25 |
| Water hazard class (WGK) | 3 |
| F | 8 |
| Customs code | 29225090 |
| Storage class | 13 - Non Combustible Solids |
| Hazard class | Aquatic Chronic 3 |
| REACH registrations | Active |
Safety & Regulations
| F | 8 |
|---|---|
| Water hazard class (WGK) | 3 |
| Customs code | 29225090 |
| Risk statements (R) | 22 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xn |
| Safety statements (S) | 24/25 |
| Storage class | 13 - Non Combustible Solids |
| GHS hazard statements | H302 |
| REACH registrations | Active |
| Hazard class | Aquatic Chronic 3 |
| GHS precautionary statements | P280-P305+P351+P338 |
Applications & Uses
Uses
3,5-Diiodo-L-thyronine is an iodinated thyronine hormone that regulates gene activity affecting processes such as homeostasis, lipid metabolism and insulin resistance.
Uses
Of interest for the early detection and treatment of congenital or drug-induced hypothyroidism.