CAS No.51-48-9,L-Thyroxine Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	51-48-9
Name:	L-Thyroxine
Article Data:	27

Formula:	C₁₅H₁₁I₄NO₄
Molecular Weight:	776.875
Synonyms:	Thyroxine,L- (8CI);(-)-Thyroxine;3,3',5,5'-Tetraiodo-L-thyronine;Henning;L-T4;L-Thyroxin;Levothyroxine;NSC 36397;T4;T4 (hormone);THX;Tetraiodothyronine;Thyrax;Thyreoideum;Thyroxin;Thyroxinal;Thyroxine;
EINECS:	200-101-1
Density:	2.635 g/cm³
Melting Point:	235 °C
Boiling Point:	576.306 °C at 760 mmHg
Flash Point:	302.339 °C
Solubility:	insoluble in water
Appearance:	Crystalline Solid
Hazard Symbols:	Xn
Risk Codes:	40
Safety:	22-24/25-36
PSA:	92.78000
LogP:	5.25760

Synthetic route

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

: 51-48-9
L-thyroxine

Conditions

Conditions	Yield
With sodium hypochlorite; tert-butylamine; sodium iodide In methanol at 20 - 30℃; Reagent/catalyst; Solvent;	100%
With iodine; methylamine; potassium iodide In water at 0 - 5℃; for 2h;	95%
With iodine; potassium iodide; sodium hydroxide In water at -10 - 10℃; Reagent/catalyst; Temperature;	76.7%
With water; iodine; ethylamine; potassium iodide
With ammonia; iodine; potassium iodide

: L-thyroxine, sodium salt hexahydrate

: 51-48-9
L-thyroxine

Conditions

Conditions	Yield
With hydrogenchloride In methanol; dimethyl sulfoxide	96%

: 300-39-0
3,5-diiodo-l-tyrosine

: 5,7-diiodo-1-oxaspiro[2.5]octa-4,7-dien-6-one

: 51-48-9
L-thyroxine

Conditions

Conditions	Yield
In N,N-dimethyl-formamide at 24℃; for 16h; 0.2 M borate buffer, pH 8.0 (add. of 0.1 M NaOH);	94%

: 70-40-6
3,3′-diiodothyronine

: 51-48-9
L-thyroxine

Conditions

Conditions	Yield
Stage #1: 3,3′-diiodothyronine With methylamine In methanol at 25 - 30℃; Stage #2: With iodine In methanol at -8 - 0℃; Stage #3: With potassium dihydrogenphosphate; sodium hydrogensulfite In methanol at 15 - 20℃;	91.2%

: 300-39-0
3,5-diiodo-l-tyrosine

: 51-48-9
L-thyroxine

Conditions

Conditions	Yield
With sodium hydroxide; dihydrogen peroxide; butan-1-ol
Multi-step reaction with 4 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 View Scheme

: 1027-28-7
N-acetyl-3,5-diiodo-L-tyrosine

: 51-48-9
L-thyroxine

Conditions

Conditions	Yield
With air; water at 37℃; Erhitzen des Reaktionsprodukts mit wss. Salzsaeure und Essigsaeure;

: 300-39-0
3,5-diiodo-l-tyrosine

: ((7R,8S)-8-Hydroxy-5,7-diiodo-6-oxo-1-oxa-spiro[2.5]oct-4-en-2-yl)-oxo-acetic acid

: 51-48-9
L-thyroxine

Conditions

Conditions	Yield
at 0℃; for 0.75h; Yield given;

: 27059-94-5
iodoacetamide

3,5-diiodo-thyronine: 3,5-diiodo-thyronine

: 51-48-9
L-thyroxine

Conditions

Conditions	Yield
With methanol; triethylamine

: 623-11-0
1-methyl-4-nitrosobenzene

: 300-39-0
3,5-diiodo-l-tyrosine

: 7722-84-1
dihydrogen peroxide

: 71-36-3
butan-1-ol

: 51-48-9
L-thyroxine

...Expand

casein: casein

: 51-48-9
L-thyroxine

Conditions

Conditions	Yield
Jodierung und anschliessende Hydrolyse;

Raw Materials

300-39-0

623-11-0

300-30-1

1041-01-6

7722-84-1

27059-94-5

968-21-8

71-36-3

Downstream Products

55-03-8

209-22-3

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Specification

The Levothyroxine, with the CAS registry number 51-48-9, is also known as L-thyroxine. It belongs to the product categories of Amino Acids; Organics; Heterocyclic Compounds; Amino Acids & Derivatives; Intermediates & Fine Chemicals; Pharmaceuticals; Isotope Labeled Compounds. Its EINECS registry number is 200-101-1. This chemical's molecular formula is C₁₅H₁₁I₄NO₄ and molecular weight is 776.87002. Its IUPAC name is called (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid. This chemical's classification codes are Hormone; Human Data; Mutation data; Reproductive Effect.

Physical properties of Levothyroxine: (1)ACD/LogP: 4.72; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.206; (4)ACD/LogD (pH 7.4): 1.678; (5)ACD/BCF (pH 5.5): 6.982; (6)ACD/BCF (pH 7.4): 2.069; (7)ACD/KOC (pH 5.5): 27.027; (8)ACD/KOC (pH 7.4): 8.01; (9)#H bond acceptors: 5; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 7; (12)Index of Refraction: 1.795; (13)Molar Refractivity: 125.446 cm³; (14)Molar Volume: 294.745 cm³; (15)Surface Tension: 79.617 dyne/cm; (16)Density: 2.636 g/cm³; (17)Flash Point: 302.339 °C; (18)Enthalpy of Vaporization: 90.781 kJ/mol; (19)Boiling Point: 576.306 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

Preparation: this chemical can be extracted from animal thyroid, but also can use 5-bis iodine-L-tyrosine as raw material.

Levothyroxine can be used as a hormone replacement for patients with thyroid problems. This medicine is a hormone replacement usually given to patients with hypothyroidism. Levothyroxine is also frequently used to treat goiter because it usually lowers the levels of thyroid-stimulating hormone, a hormone that is considered goitrogenic. This chemical can be used in veterinary. The dosage for dogs with hypothyroidism is usually a twice daily dose of between 10-40 μg per kg of body weight.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health. There is limited evidence of a carcinogenic effect. You should not breathe its dust. What's more, you must avoid contacting it with skin and eyes. Whenever you will contact it, please wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)N
(2)Isomeric SMILES: C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@@H](C(=O)O)N
(3)InChI: InChI=1S/C15H11I4NO4/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)/t12-/m0/s1
(4)InChIKey: XUIIKFGFIJCVMT-LBPRGKRZSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
child	TDLo	oral	328ug/kg (0.328mg/kg)	CARDIAC: PULSE RATE INCREASE WITHOUT FALL IN BP VASCULAR: BP LOWERING NOT CHARACTERIZED IN AUTONOMIC SECTION	Pediatrics. Vol. 73, Pg. 313, 1984.
man	TDLo	oral	63ug/kg (0.063mg/kg)	BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS" CARDIAC: PULSE RATE INCREASE WITHOUT FALL IN BP	Journal of Toxicology, Clinical Toxicology. Vol. 20, Pg. 517, 1983.
man	TDLo	oral	10286ug/kg (10.286mg/kg)	BEHAVIORAL: EXCITEMENT CARDIAC: PULSE RATE INCREASE WITHOUT FALL IN BP GASTROINTESTINAL: NAUSEA OR VOMITING	Veterinary and Human Toxicology. Vol. 41, Pg. 323, 1999.
women	TDLo	oral	400ug/kg/2D-I (0.4mg/kg)	BEHAVIORAL: COMA CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION)	Intensive Care Medicine. Vol. 13, Pg. 33, 1987.