CAS No.55-03-8,Levothyroxine sodium Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	55-03-8
Name:	Levothyroxine sodium
Article Data:	7

Formula:	C₁₅H₁₀I₄NNaO₄
Molecular Weight:	798.856
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;
EINECS:	200-221-4
Density:	d420 2.381
Melting Point:	207-210 (dec.)(lit.)
Boiling Point:	576.3 °C at 760 mmHg
Flash Point:	302.3 °C
Solubility:	cell culture medium: 0.1 mg/mL in water
Safety:	22-24/25
PSA:	141.76000
LogP:	3.60140

Synthetic route

: 51-48-9
L-thyroxine

: 55-03-8
L-thyroxine sodium

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Yield

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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Raw Materials

51-48-9

Total:117 Page 1 of 4 1 2 3 4 Next>>

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Consensus Reports

Reported in EPA TSCA Inventory.

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.