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Levothyroxine sodium
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Name

Levothyroxine sodium

 EINECS 200-221-4
CAS No. 55-03-8 Density d420 2.381
PSA 141.76000 LogP 3.60140
Solubility cell culture medium: 0.1 mg/mL in water Melting Point 207-210 (dec.)(lit.)
Formula C15H10I4NNaO4 Boiling Point 576.3 °C at 760 mmHg
Molecular Weight 798.856 Flash Point 302.3 °C
Transport Information N/A Appearance N/A
Safety 22-24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 55-03-8 (Levothyroxine sodium) Hazard Symbols N/A
Synonyms

L-Tyrosine,O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-, monosodium salt (9CI);Thyroxine,monosodium salt, L- (8CI);Berlthyrox;Dathroid;Droxine;Eferox;Elthyrone;Elthyroxine;Eltroxin;Euthyrox;Eutirox;L-Thyroxin Henning;L-Thyroxinemonosodium salt;L-Thyroxine sodium;L-Thyroxine sodium salt;Laevoxin;Letrox;Letter;Levaxin;Leventa;Levo-T;Levoroxine;Levothroid;Levothyrox;Levothyroxine sodium;Levotirox;Levotiroxina;Levoxyl;Monosodium thyroxine;NSC 259940;Oroxine;Puran T 4;Sodium L-thyroxine;Sodium levothyroxine;Sodium thyroxin;Sodium thyroxinate;Sodium thyroxine;Synthroid;Synthroidsodium;Synthrox;T 4KP;T4 Montpellier 100;Thevier;Throxinique;Thyradin;Thyradin S;Thyrax Duotab;Thyrex;Thyro 4;Thyrosit;Thyroxevan;Thyroxinesodium;Thyroxine sodium salt;Tiroidine;

Article Data 7

Levothyroxine sodium Synthetic route

51-48-9

L-thyroxine

55-03-8

L-thyroxine sodium

Conditions
ConditionsYield
With sodium carbonate In water Reflux;98%
Stage #1: L-thyroxine With sulfuric acid; ammonia In butan-1-ol at 5 - 65℃; for 1h; pH=8;
Stage #2: With sodium hydroxide In propan-1-ol; butan-1-ol at 25 - 50℃; pH=10;		83%
With sodium carbonate Reflux;79.2%
With sodium carbonate In propan-1-ol; water at 80 - 90℃; for 1h;68%

O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-L-tyrosine disodium salt

55-03-8

L-thyroxine sodium

Conditions
ConditionsYield
Stage #1: O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-L-tyrosine disodium salt With sodium hydroxide In water at 25 - 30℃; pH=~ 12 - 13;
Stage #2: With hydrogenchloride In water pH=2 - 3; Product distribution / selectivity;		92%
With pyrographite; sodium hydroxide; sodium sulfite In water at 20℃; for 0.5h;84%
Stage #1: O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-L-tyrosine disodium salt With acetic acid In propan-1-ol; water at 55 - 60℃;
Stage #2: With sodium carbonate In propan-1-ol; water at 80 - 90℃;		81%
300-39-0

3,5-diiodo-l-tyrosine

55-03-8

L-thyroxine sodium

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1.1: sodium hydroxide / water / 1 h
1.2: 2 h / 20 - 40 °C
2.1: diisopropylamine / water; butan-1-ol / 2 h / 20 - 90 °C
2.2: 2 h / 20 - 30 °C
3.1: acetic acid; hydrogen iodide / 5 h / 100 °C
4.1: methylamine / methanol / 25 - 30 °C
4.2: -8 - 0 °C
4.3: 15 - 20 °C
5.1: sulfuric acid; ammonia / butan-1-ol / 1 h / 5 - 65 °C / pH 8
5.2: 25 - 50 °C / pH 10
View Scheme
Multi-step reaction with 6 steps
1.1: sodium hydroxide / water / 0 - 15 °C
2.1: 0.5 h / 20 °C
2.2: 1 h / 20 - 50 °C
3.1: copper(II) perchlorate hexahydrate / dichloromethane / 0.17 h / 25 °C
3.2: 3 h / 25 °C
4.1: acetic acid; hydrogen iodide / 4 h / 120 °C
5.1: sodium iodide / water / 0.08 h / 20 °C / Inert atmosphere
5.2: 0.5 h / 20 °C
5.3: 1.25 h / 20 - 60 °C
6.1: sodium hydroxide; sodium sulfite; pyrographite / water / 0.5 h / 20 °C
View Scheme

3,5-diiodo L-tyrosine copper complex

55-03-8

L-thyroxine sodium

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1.1: diisopropylamine / water; butan-1-ol / 2 h / 20 - 90 °C
1.2: 2 h / 20 - 30 °C
2.1: acetic acid; hydrogen iodide / 5 h / 100 °C
3.1: methylamine / methanol / 25 - 30 °C
3.2: -8 - 0 °C
3.3: 15 - 20 °C
4.1: sulfuric acid; ammonia / butan-1-ol / 1 h / 5 - 65 °C / pH 8
4.2: 25 - 50 °C / pH 10
View Scheme
6293-71-6

4,4'-dimethoxydiphenyliodonium iodide

55-03-8

L-thyroxine sodium

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1.1: diisopropylamine / water; butan-1-ol / 2 h / 20 - 90 °C
1.2: 2 h / 20 - 30 °C
2.1: acetic acid; hydrogen iodide / 5 h / 100 °C
3.1: methylamine / methanol / 25 - 30 °C
3.2: -8 - 0 °C
3.3: 15 - 20 °C
4.1: sulfuric acid; ammonia / butan-1-ol / 1 h / 5 - 65 °C / pH 8
4.2: 25 - 50 °C / pH 10
View Scheme
94345-95-6

2-amino-3-(3,5-diiodo-4-(4-methoxyphenoxy)phenyl)propanoic acid

55-03-8

L-thyroxine sodium

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: acetic acid; hydrogen iodide / 5 h / 100 °C
2.1: methylamine / methanol / 25 - 30 °C
2.2: -8 - 0 °C
2.3: 15 - 20 °C
3.1: sulfuric acid; ammonia / butan-1-ol / 1 h / 5 - 65 °C / pH 8
3.2: 25 - 50 °C / pH 10
View Scheme
1041-01-6, 534-51-0, 5563-89-3, 299-82-1

3,5-diiodo-L-thyronine

55-03-8

L-thyroxine sodium

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: tert-butylamine; sodium iodide; sodium hypochlorite / methanol / 20 - 30 °C
2: sodium carbonate / water; propan-1-ol / 1 h / 80 - 90 °C
View Scheme
Multi-step reaction with 3 steps
1.1: tert-butylamine; sodium iodide; sodium hypochlorite / methanol / 20 - 30 °C
2.1: sodium hydroxide / water; propan-1-ol / 80 - 90 °C
3.1: acetic acid / water; propan-1-ol / 55 - 60 °C
3.2: 80 - 90 °C
View Scheme
49553-16-4

{Cu(HOC6H2I2CH2CH(NH2)COO)2}

55-03-8

L-thyroxine sodium

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: N-ethyl-N,N-diisopropylamine / butan-1-ol / 2 h / 90 °C
2: hydrogenchloride / water / 5 h / 100 °C
3: potassium iodide; iodine; sodium hydroxide / water / -10 - 10 °C
4: sodium carbonate / Reflux
View Scheme
94345-95-6

2-amino-3-(3,5-diiodo-4-(4-methoxyphenoxy)phenyl)propanoic acid

55-03-8

L-thyroxine sodium

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: hydrogenchloride / water / 5 h / 100 °C
2: potassium iodide; iodine; sodium hydroxide / water / -10 - 10 °C
3: sodium carbonate / Reflux
View Scheme
19231-06-2

4,4'-dimethoxy-diphenyliodonium bromide

55-03-8

L-thyroxine sodium

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: N-ethyl-N,N-diisopropylamine / butan-1-ol / 2 h / 90 °C
2: hydrogenchloride / water / 5 h / 100 °C
3: potassium iodide; iodine; sodium hydroxide / water / -10 - 10 °C
4: sodium carbonate / Reflux
View Scheme

Levothyroxine sodium Consensus Reports

Reported in EPA TSCA Inventory.

Levothyroxine sodium Specification

The Levothyroxine sodium, also known as Sodium-L-thyroxine, is an organic compound with the formula C15H10I4NNaO4. It belongs to the product categories of Medicine Intermediate; Amino Acids; Biochemistry; Biological-modified Amino Acids. Its EINECS registry number is 200-221-4. With the CAS registry number 55-03-8, its IUPAC name is sodium (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate. When you are using this chemical, please be cautious about it. You should not breathe dust. What's more, you must avoid contact with skin and eyes.

Physical properties of Levothyroxine sodium: (1)ACD/LogP: 5.93; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 3.41; (4)ACD/LogD (pH 7.4): 2.91; (5)ACD/BCF (pH 5.5): 57.67; (6)ACD/BCF (pH 7.4): 18.3; (7)ACD/KOC (pH 5.5): 122.37; (8)ACD/KOC (pH 7.4): 38.83; (9)#H bond acceptors: 5; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 7; (12)Flash Point: 302.3 °C; (13)Enthalpy of Vaporization: 90.78 kJ/mol; (14)Boiling Point: 576.3 °C at 760 mmHg; (15)Vapour Pressure: 4.02E-14 mmHg at 25°C.

Preparation: this chemical can be prepared by N-acetyl-L-diiodo vinegar amide. This reaction will need reagents boric acid, ethanol and NaOH. Then the mixture will reflux in acetic acid-hydrochloric acid and remove two amide base. Finally, you will gain L-thyroxine sodium salt.

You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].[O-]C(=O)[C@@H](N)Cc2cc(I)c(Oc1cc(I)c(O)c(I)c1)c(I)c2
(2)InChI: InChI=1/C15H11I4NO4.Na/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23;/h1-2,4-5,12,21H,3,20H2,(H,22,23);/q;+1/p-1/t12-;/m0./s1
(3)InChIKey: YDTFRJLNMPSCFM-SJPAKONQBY

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
child TDLo oral 20ug/kg (0.02mg/kg) BEHAVIORAL: EXCITEMENT

CARDIAC: PULSE RATE INCREASE WITHOUT FALL IN BP		 American Journal of Diseases of Children. Vol. 141, Pg. 1025, 1987.
child TDLo oral 449ug/kg (0.449mg/kg) CARDIAC: PULSE RATE INCREASE WITHOUT FALL IN BP

VASCULAR: BP ELEVATION NOT CHARACTERIZED IN AUTONOMIC SECTION		 Annals of Emergency Medicine. Vol. 14, Pg. 1114, 1985.
child TDLo oral 660ug/kg (0.66mg/kg) CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION)

GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"		 Pediatrics. Vol. 45, Pg. 298, 1970.
child TDLo oral 900ug/kg (0.9mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

ENDOCRINE: EVIDENCE OF THYROID HYPOFUNCTION		 American Journal of Emergency Medicine. Vol. 3, Pg. 297, 1985.
rat LD50 intraperitoneal 20mg/kg (20mg/kg)   Drugs in Japan Vol. 6, Pg. 905, 1982.
rat LD50 subcutaneous 50mg/kg (50mg/kg)   Drugs in Japan Vol. 6, Pg. 905, 1982.
women TDLo oral 117ug/kg/60D- (0.117mg/kg) BEHAVIORAL: HEADACHE American Journal of Diseases of Children. Vol. 138, Pg. 927, 1984.
women TDLo oral 14mg/kg/14D-I (14mg/kg) BEHAVIORAL: COMA

CARDIAC: CHANGE IN RATE

GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"		 American Journal of Emergency Medicine. Vol. 3, Pg. 297, 1985.

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