CAS No.6893-02-3,O-(4-Hydroxy-3-iodophenyl)-3,5-diiodo-L-tyrosine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	6893-02-3
Name:	O-(4-Hydroxy-3-iodophenyl)-3,5-diiodo-L-tyrosine
Article Data:	13

Formula:	C₁₅H₁₂I₃NO₄
Molecular Weight:	650.978
Synonyms:	Alanine,3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-, L- (8CI);Thyronine,3,3',5-triiodo-, L- (6CI);3,3',5-Triiodo-L-thyronine;3,3',5-Triiodothyronine;3,5,3'-Triiodothyronine;4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenylalanine;Cyronine;L-3,3',5-Triiodothyronine;L-Liothyronine;L-T3;Liothyronin;Liothyronine;NSC 80203;T3;T3 (Hormone);T3 (amino acid);Tresitope;Triiodo-L-thyronine;Triiodothyronine;
EINECS:	229-999-3
Density:	2.387 g/cm³
Melting Point:	234-238 °C(lit.)
Boiling Point:	563.527 °C at 760 mmHg
Flash Point:	294.611 °C
Solubility:	Insoluble in water, ethanol and propylene glycol
Appearance:	Off-white solid
Hazard Symbols:	Xi,Xn
Risk Codes:	20/21/22-36/37/38
Safety:	26-36
PSA:	92.78000
LogP:	4.65300

Synthetic route

3,5-diiodo-l-tyrosine: 3,5-diiodo-l-tyrosine

: 5-Iodo-1-oxa-spiro[2.5]octa-4,7-dien-6-one

: 6893-02-3
triiodothyronine

: 1041-01-6, 534-51-0, 5563-89-3, 299-82-1
3,5-diiodo-L-thyronine

: 6893-02-3
triiodothyronine

Conditions

Conditions	Yield
With sodium hydroxide; iodine
With ammonia; iodine; potassium iodide
With iodine; ethylamine
With iodine; ethylamine; sodium iodide In water at 0 - 20℃; for 10h;
Multi-step reaction with 2 steps 1: sodium iodide; ethylamine; iodine / water / 7 h / 0 - 22 °C / Large scale 2: acetic acid / water / Large scale View Scheme

: 4-Hydroxymethyl-2-iodo-cyclohexa-2,5-dienone

: 6893-02-3
triiodothyronine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 32 percent / NaBiO3 / ethyl acetate; acetic acid; H2O / 1.33 h 2: 70 percent / dimethylformamide / 16 h / 24 °C / 0.2 M borate buffer, pH 8.0 (add. of 0.1 M NaOH) View Scheme

: 300-30-1
thyroxine

: 6893-02-3
triiodothyronine

: 55-06-1
liothyronine sodium

: 6893-02-3
triiodothyronine

Conditions

Conditions	Yield
With acetic acid In water Large scale;

: 6893-02-3
triiodothyronine

: O-[3-iodo-4-(sulfooxy)phenyl]-3,5-diiodo-L-tyrosine sodium salt

Conditions

Conditions	Yield
Stage #1: triiodothyronine With chlorosulfonic acid In N,N-dimethyl acetamide at 5 - 10℃; Inert atmosphere; Large scale; Stage #2: With sodium carbonate In N,N-dimethyl acetamide; water at 10 - 20℃; for 1h; Large scale;	68%
Stage #1: triiodothyronine With chlorosulfonic acid In N,N-dimethyl acetamide at -5 - 5℃; for 4.66667h; Inert atmosphere; Stage #2: With sodium carbonate In N,N-dimethyl acetamide; water for 1.5h; Temperature; Inert atmosphere;	62%

: 6893-02-3
triiodothyronine

: O-[3-iodo-4-(sulfooxy)phenyl]-3,5-diiodo-N-sulfo-L-tyrosine disodium salt

Conditions

Conditions	Yield
Stage #1: triiodothyronine With chlorosulfonic acid In pyridine at 15 - 20℃; for 1.25h; Stage #2: With sodium hydrogencarbonate In pyridine; water pH=8.2;	27%

: 6893-02-3
triiodothyronine

: L-Triiodothyronine sulfate

Conditions

Conditions	Yield
With chlorosulfonic acid; trifluoroacetic acid at 0℃; for 0.166667h;	25%

: 605-65-2
5-(dimethylamino)naphth-1-ylsulfonyl chloride

: 6893-02-3
triiodothyronine

: (R)-2-(5-Dimethylamino-naphthalene-1-sulfonylamino)-3-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]-propionic acid

Conditions

Conditions	Yield
With sodium hydrogencarbonate In ethanol

: 3392-07-2
tert-butyl N-{2-[(2,5-dioxopyrrolidin-1-yl)oxy]-2-oxoethyl}carbamate

: 6893-02-3
triiodothyronine

: Boc-Gly-T3

Conditions

Conditions	Yield
Stage #1: tert-butyl N-{2-[(2,5-dioxopyrrolidin-1-yl)oxy]-2-oxoethyl}carbamate; triiodothyronine With N-ethyl-N,N-diisopropylamine In tetrahydrofuran at 20℃; for 15h; Stage #2: With water In tetrahydrofuran

Raw Materials

1041-01-6

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Specification

The L-Triiodothyronine, with the CAS registry number 6893-02-3, is also known as L-3,3',5-Triiodothyronine. It belongs to the product categories of Amino Acids & Derivatives; Intermediates & Fine Chemicals; Labeling and Diagnostics Reagents; Pharmaceuticals. Its EINECS number is 229-999-3. This chemical's molecular formula is C₁₅H₁₂I₃NO₄ and molecular weight is 650.97. What's more, its systematic name is O-(4-Hydroxy-3-iodophenyl)-3,5-diiodo-L-tyrosine. Its classification codes are: (1)Drug / Therapeutic Agent; (2)Reproductive Effect. This chemical is used as a fat loss supplement, and it is also used in the treatment of depressive disorders. It should be protected from light.

Physical properties of L-Triiodothyronine are: (1)ACD/LogP: 3.906; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1.41; (4)ACD/LogD (pH 7.4): 1.32; (5)ACD/BCF (pH 5.5): 1.74; (6)ACD/BCF (pH 7.4): 1.43; (7)ACD/KOC (pH 5.5): 10.10; (8)ACD/KOC (pH 7.4): 8.31; (9)#H bond acceptors: 5; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 92.78 Å²; (13)Index of Refraction: 1.763; (14)Molar Refractivity: 112.539 cm³; (15)Molar Volume: 272.672 cm³; (16)Polarizability: 44.614×10^-24cm³; (17)Surface Tension: 75.9 dyne/cm; (18)Density: 2.387 g/cm³; (19)Flash Point: 294.611 °C; (20)Enthalpy of Vaporization: 89.103 kJ/mol; (21)Boiling Point: 563.527 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. It is harmful by inhalation, in contact with skin and if swallowed. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I)I)O
(2)Std. InChI: InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
(3)Std. InChIKey: AUYYCJSJGJYCDS-LBPRGKRZSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LDLo	oral	7500mg/kg (7500mg/kg)		Roczniki Panstwowego Zakladu Higieny. Vol. 32, Pg. 197, 1981.