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Tiratricol
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  • Name Tiratricol
  • EINECS200-086-1
  • CAS No. 51-24-1
  • Density2.467 g/cm3
  • PSA66.76000
  • LogP4.62540
  • SolubilityN/A
  • Melting Point181.5 °C
  • FormulaC14H9I3O4
  • Boiling Point531.6 °C at 760 mmHg
  • Molecular Weight621.937
  • Flash Point275.3 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety36
  • Risk Codes20/21/22
  • Molecular Structure
    Molecular Structure of 51-24-1 (3,3',5-TRIIODOTHYROACETIC ACID)
  • Hazard SymbolsHarmfulXn
  • SynonymsHarmfulXn
  • Article Data4

Tiratricol Synthetic route

1155-40-4

2-(4-(4-hydroxyphenoxy)-3,5-diiodophenyl)acetic acid

51-24-1

3,3',5-triiodothyroacetic acid

Conditions
ConditionsYield
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

B

[4-(4-Hydroxy-3-iodo-phenoxy)-3-iodo-5-trifluoromethyl-phenyl]-acetic acid

C

[4-(4-Hydroxy-3-trifluoromethyl-phenoxy)-3,5-diiodo-phenyl]-acetic acid

D

[4-(4-Hydroxy-3-trifluoromethyl-phenoxy)-3-iodo-5-trifluoromethyl-phenyl]-acetic acid

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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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