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Cas Database |
| Name |
Tiratricol |
EINECS | 200-086-1 |
| CAS No. | 51-24-1 | Density | 2.467 g/cm3 |
| PSA | 66.76000 | LogP | 4.62540 |
| Solubility | N/A | Melting Point |
181.5 °C |
| Formula | C14H9I3O4 | Boiling Point | 531.6 °C at 760 mmHg |
| Molecular Weight | 621.937 | Flash Point | 275.3 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | 36 | Risk Codes | 20/21/22 |
| Molecular Structure |
|
Hazard Symbols |
 Xn
|
| Synonyms |
Aceticacid, [4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]- (8CI);Thyroacetic acid,3,3',5-triiodo- (6CI);3,3',5-Triiodothyroacetic acid;Nidolin;Triac;[(4-Hydroxy-3-iodo-4-phenoxy)-3,5-diiodophenyl]acetic acid; |
Article Data | 4 |
Tiratricol Synthetic route
| Conditions | Yield |
|---|---|
| With ammonia anschliessendes Behandeln mit wss. Jod-KI-Loesung; |
- 41628-06-2
3,3',5-triiodothyroacetic acid ethyl ester
A
- 51-24-1
3,3',5-triiodothyroacetic acid
| Conditions | Yield |
|---|---|
| With N,N,N,N,N,N-hexamethylphosphoric triamide; sodium hydroxide; dibromodifluoromethane; copper(I) bromide; cadmium Multistep reaction. Further byproducts given. Title compound not separated from byproducts; |
- 85828-82-6
[3,5-diiodo-4-(4-methoxy-phenoxy)-phenyl]-acetic acid ethyl ester
- 51-24-1
3,3',5-triiodothyroacetic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: aqueous HI; red phosphorus; acetic acid 2: aqueous methanol. NH3 / anschliessendes Behandeln mit wss. Jod-KI-Loesung View Scheme |
- 51-24-1
3,3',5-triiodothyroacetic acid
- 74-89-5
methylamine
- 1417653-47-4
2-(4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)-N-methylacetamide
| Conditions | Yield |
|---|---|
| Stage #1: 3,3',5-triiodothyroacetic acid With 1,1'-carbonyldiimidazole In tetrahydrofuran at 50℃; for 2h; Sealed tube; Inert atmosphere; Stage #2: methylamine In tetrahydrofuran at 20 - 50℃; for 16h; Inert atmosphere; | 87% |
| Stage #1: 3,3',5-triiodothyroacetic acid With 1,1'-carbonyldiimidazole In tetrahydrofuran at 50℃; for 2h; Inert atmosphere; Sealed tube; Stage #2: methylamine In tetrahydrofuran at 20 - 50℃; for 16h; Inert atmosphere; | 87% |
| Stage #1: 3,3',5-triiodothyroacetic acid With N-ethyl-N,N-diisopropylamine; HATU In N,N-dimethyl-formamide for 0.5h; Stage #2: methylamine In N,N-dimethyl-formamide | 40% |
- 51-24-1
3,3',5-triiodothyroacetic acid
- 124-40-3
dimethyl amine
- 1417653-48-5
2-(4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)-N,N-dimethylacetamide
| Conditions | Yield |
|---|---|
| Stage #1: 3,3',5-triiodothyroacetic acid With N-ethyl-N,N-diisopropylamine; HATU In N,N-dimethyl-formamide for 0.5h; Stage #2: dimethyl amine In N,N-dimethyl-formamide | 60% |
- 110-91-8
morpholine
- 51-24-1
3,3',5-triiodothyroacetic acid
- 1417653-54-3
2-(4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)-1-morpholinoethanone
| Conditions | Yield |
|---|---|
| Stage #1: 3,3',5-triiodothyroacetic acid With N-ethyl-N,N-diisopropylamine; HATU In N,N-dimethyl-formamide for 0.5h; Stage #2: morpholine In N,N-dimethyl-formamide | 43% |
- 51-24-1
3,3',5-triiodothyroacetic acid
- 92905-78-7
2-(4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)acetamide
| Conditions | Yield |
|---|---|
| Stage #1: 3,3',5-triiodothyroacetic acid With thionyl chloride for 2h; Reflux; Stage #2: With ammonium hydroxide In water; toluene for 0.0833333h; | 40% |
- 51-24-1
3,3',5-triiodothyroacetic acid
- 110-58-7
1-pentanamine
- 1417653-46-3
2-(4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)-N-pentylacetamide
| Conditions | Yield |
|---|---|
| Stage #1: 3,3',5-triiodothyroacetic acid With N-ethyl-N,N-diisopropylamine; HATU In N,N-dimethyl-formamide for 0.5h; Stage #2: n-Pentylamine In N,N-dimethyl-formamide | 36% |
- 110-89-4
piperidine
- 51-24-1
3,3',5-triiodothyroacetic acid
- 1417653-45-2
2-(4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)-1-(piperidin-1-yl)ethanone
| Conditions | Yield |
|---|---|
| Stage #1: 3,3',5-triiodothyroacetic acid With N-ethyl-N,N-diisopropylamine; HATU In N,N-dimethyl-formamide for 0.5h; Stage #2: piperidine In N,N-dimethyl-formamide | 31% |
- 3144-09-0
methanesulfonamide
- 51-24-1
3,3',5-triiodothyroacetic acid
- 1417653-49-6
2-(4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)-N-(methylsulfonyl)acetamide
| Conditions | Yield |
|---|---|
| Stage #1: 3,3',5-triiodothyroacetic acid With 1,1'-carbonyldiimidazole In dichloromethane at 0 - 20℃; for 1h; Stage #2: methanesulfonamide With 1,8-diazabicyclo[5.4.0]undec-7-ene In dichloromethane | 21% |
Tiratricol Specification
The IUPAC name of Tiratricol is 2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetic acid. With the CAS registry number 51-24-1, it is also named as (4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenyl)acetic acid. The product's category is Aromatic Phenylacetic Acids and Derivatives. Besides, it should be stored at -20 °C. In addition, its molecular formula is C14H9I3O4 and molecular weight is 621.93.
The other characteristics of Tiratricol can be summarized as: (1)EINECS: 200-086-1; (2)ACD/LogP: 5.47; (3)# of Rule of 5 Violations: 2; (4)ACD/LogD (pH 5.5): 3.97; (5)ACD/LogD (pH 7.4): 2.2; (6)ACD/BCF (pH 5.5): 269.08; (7)ACD/BCF (pH 7.4): 4.55; (8)ACD/KOC (pH 5.5): 715.31; (9)ACD/KOC (pH 7.4): 12.09; (10)#H bond acceptors: 4; (11)#H bond donors: 2; (12)#Freely Rotating Bonds: 5; (13)Index of Refraction: 1.766; (14)Molar Refractivity: 104.41 cm3; (15)Molar Volume: 252.1 cm3; (16)Surface Tension: 73.6 dyne/cm; (17)Density: 2.466 g/cm3; (18)Flash Point: 275.3 °C; (19)Melting Point: 181.5 °C; (20)Enthalpy of Vaporization: 84.97 kJ/mol; (21)Boiling Point: 531.6 °C at 760 mmHg; (22)Vapour Pressure: 3.92E-12 mmHg at 25 °C.
Uses of Tiratricol: this chemical is a thyroid hormone analogue. Moreover, it is indicated in the management of thyroid hormone resistance syndrome and is used, in combination with levothyroxine, to suppress thyroid-stimulating hormone production in patients with thyroid cancer.
When you are using this chemical, please be cautious about it as the following: it is harmful by inhalation, in contact with skin and if swallowed. You should wear suitable protective clothing when use it.
People can use the following data to convert to the molecule structure.
(1)SMILES: Ic2cc(Oc1c(I)cc(cc1I)CC(=O)O)ccc2O
(2)InChI: InChI=1/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20)
(3)InChIKey: UOWZUVNAGUAEQC-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20)
(5)Std. InChIKey: UOWZUVNAGUAEQC-UHFFFAOYSA-N
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