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Name	L-Tyrosine,O-(4-hydroxy-3,5-diiodophenyl)-3-iodo-	EINECS	229-999-3
CAS No.	5817-39-0	Density	2.387 g/cm³
PSA	92.78000	LogP	4.65300
Solubility	N/A	Melting Point	234-238 °C(lit.)
Formula	C₁₅H₁₂I₃NO₄	Boiling Point	534.6 °C at 760 mmHg
Molecular Weight	650.978	Flash Point	277.1 °C
Transport Information	N/A	Appearance	powder
Safety	36	Risk Codes	36/37/38-20/21/22
Molecular Structure		Hazard Symbols	Xn
Synonyms	Alanine,3-[4-(4-hydroxy-3,5-diiodophenoxy)-3-iodophenyl]-, L- (8CI);3,3',5'-L-Triiodothyronine;3,3',5'-T3;3,3',5'-Triiodo-L-thyronine;3,3',5'-Triiodothyronine;3',5',3-Triiodothyronine;Isoliothyronine;ReverseL-triiodothyronine;Reverse T3;Reverse triiodothyronine;rT3;	Article Data	11

L-Tyrosine,O-(4-hydroxy-3,5-diiodophenyl)-3-iodo- Synthetic route

: 4192-14-7
3',5'-Diiodothyronine

: 5817-39-0
L-3,3',5'-triiodothyronine

Conditions

Conditions	Yield
With iodine for 0.00833333h; Rate constant;

: 10468-90-3
3-Monoiodothyronine

: 5817-39-0
L-3,3',5'-triiodothyronine

Conditions

Conditions	Yield
With ammonium hydroxide; iodine

: 51-48-9
L-thyroxine

: 5817-39-0
L-3,3',5'-triiodothyronine

Conditions

Conditions	Yield
With diothiothreitol; rat liver microsomal protein 5'-T4-deiodinase (5'-T4Dase) In phosphate buffer at 37℃; for 0.5h; pH=7.4; Enzyme kinetics; Further Variations:; reaction time;
With Naphthalene-1,8-diselenol; D,L-dithiothreitol at 37℃; pH=7.5; Kinetics; pH-value; Concentration; Time; Reagent/catalyst; aq. phosphate buffer; regioselective reaction;
With C13H15NSe2; D,L-dithiothreitol at 37℃; pH=7.5; aq. phosphate buffer; regioselective reaction;

: 1023-47-8
N-acetyl-3-iodo-L-tyrosine

: 5817-39-0
L-3,3',5'-triiodothyronine

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: (i) MeOH, TsOH, CH2Cl2, (ii) aq. NH3 2: (i) NaOEt, DMF, (ii) /BRN= 6464137/ 3: aq. HBr, AcOH 4: I2, aq. NH3 View Scheme

: 59302-20-4
(S)-2-Acetylamino-3-[3-iodo-4-(4-methoxy-phenoxy)-phenyl]-propionamide

: 5817-39-0
L-3,3',5'-triiodothyronine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: aq. HBr, AcOH 2: I2, aq. NH3 View Scheme

: 59302-19-1
N-Acetyl-3-iodo-L-tyrosinamid

: 5817-39-0
L-3,3',5'-triiodothyronine

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: (i) NaOEt, DMF, (ii) /BRN= 6464137/ 2: aq. HBr, AcOH 3: I2, aq. NH3 View Scheme

: 903571-91-5
C10H8SSe

: 51-48-9
L-thyroxine

A: 64869-35-8
naphtho<1,8-cd>thiaselenole

B: 5817-39-0
L-3,3',5'-triiodothyronine

Conditions

Conditions	Yield
With DL-dithiothreitol at 37℃; pH=7.5; aq. phosphate buffer; regioselective reaction;
at -20℃; regioselective reaction;

: 1261500-99-5
C13H15NSSe

: 51-48-9
L-thyroxine

A: 1261501-03-4
C13H13NSSe

B: 5817-39-0
L-3,3',5'-triiodothyronine

Conditions

Conditions	Yield
With DL-dithiothreitol at 37℃; pH=7.5; aq. phosphate buffer;

: 51-48-9
L-thyroxine

: 25079-77-0
naphthalene-1,8-dithiol

A: 5817-39-0
L-3,3',5'-triiodothyronine

B: 209-22-3
1,8-naphthalenedisulfide

Conditions

Conditions	Yield
With DL-dithiothreitol at 37℃; pH=7.5; aq. phosphate buffer;

: 51-48-9
L-thyroxine

A: 4732-82-5
3'-Iodothyronine

B: 10468-90-3
3-Monoiodothyronine

C: 70-40-6, 58342-32-8, 4604-41-5
L-3,3'-Diiodothyronine

D: 4192-14-7
3',5'-Diiodothyronine

E: 5817-39-0
L-3,3',5'-triiodothyronine

F: 1596-67-4
O-(4-hydroxyphenyl)-3,5-diiodo-L-tyrosine

Conditions

Conditions	Yield
With sodium tetrahydroborate; C10H8STe; D,L-dithiothreitol In aq. phosphate buffer at 37℃; for 0.5h; pH=7.5; Reagent/catalyst; regioselective reaction;

...Expand

L-Tyrosine,O-(4-hydroxy-3,5-diiodophenyl)-3-iodo- Specification

The L-Tyrosine,O-(4-hydroxy-3,5-diiodophenyl)-3-iodo- is an organic compound with the formula C₁₅H₁₂I₃NO₄. The IUPAC name of this chemical is (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3-iodophenyl]propanoic acid. With the CAS registry number 5817-39-0, it is also named as 4-(4-hydroxy-3,5-diiodophenoxy)-3-iodophenylalanine. The product's categories are Amino Acids & Derivatives; Labeling and Diagnostics Reagents; Intermediates & Fine Chemicals; Pharmaceuticals; Isotope Labeled Compounds. Besides, it should be stored at temperature of 2-8 °C.

Physical properties about L-Tyrosine,O-(4-hydroxy-3,5-diiodophenyl)-3-iodo- are: (1)ACD/LogP: 5.39; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 2.88; (4)ACD/LogD (pH 7.4): 2.47; (5)ACD/BCF (pH 5.5): 22.73; (6)ACD/BCF (pH 7.4): 8.84; (7)ACD/KOC (pH 5.5): 63.02; (8)ACD/KOC (pH 7.4): 24.51; (9)#H bond acceptors: 5; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 48Å²; (13)Index of Refraction: 1.763; (14)Molar Refractivity: 112.53 cm³; (15)Molar Volume: 272.6 cm³; (16)Polarizability: 44.61×10^-24cm³; (17)Surface Tension: 75.9 dyne/cm; (18)Density: 2.387 g/cm³; (19)Flash Point: 277.1 °C; (20)Enthalpy of Vaporization: 85.35 kJ/mol; (21)Boiling Point: 534.6 °C at 760 mmHg; (22)Vapour Pressure: 2.93E-12 mmHg at 25°C.

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. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: Ic2cc(Oc1ccc(cc1I)CC(C(=O)O)N)cc(I)c2O
(2)InChI: InChI=1/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)
(3)InChIKey: HZCBWYNLGPIQRK-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)
(5)Std. InChIKey: HZCBWYNLGPIQRK-UHFFFAOYSA-N

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