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L-Tyrosine,O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-(CAS No. 51-48-9)

L-Tyrosine,O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo- C15H11I4NO4 (cas 51-48-9) Molecular Structure

51-48-9 Structure

Identification and Related Records

【Name】
L-Tyrosine,O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-
【CAS Registry number】
51-48-9
【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(EC#)】
200-101-1
【Molecular Formula】
C15H11I4NO4 (Products with the same molecular formula)
【Molecular Weight】
776.87
【Inchi】
InChI=1/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
【Canonical SMILES】
C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)N
【MOL File】
51-48-9.mol

Chemical and Physical Properties

【Appearance】
Beige powder.
【Density】
2.635g/cm3
【Melting Point】
223℃ (dec.)
【Boiling Point】
576.3°Cat760mmHg
【Refractive Index】
1.795
【Flash Point】
302.3°C
【Alpha】
-5 o (1N NAOH:ETOH 1:2)
【Water】
insoluble
【Solubilities】
Water Solubility : insoluble
【Color/Form】
CRYSTALS
NEEDLES
【Stability】
Stable under normal temperatures and pressures.
【Storage temp】
2-8°C
【Spectral properties】
SPECIFIC OPTICAL ROTATION: -4.4 DEG @ 20 DEG C/D (3% IN 0.13 N SODIUM HYDROXIDE IN 70% ETHANOL)
SPECIFIC OPTICAL ROTATION: -3.2 DEG @ 25 DEG C, 546 MM HG (0.66 G IN 6.07 G 0.5 N SODIUM HYDROXIDE & 13.03 G ALC)
【Computed Properties】
Molecular Weight:776.87002 [g/mol]
Molecular Formula:C15H11I4NO4
XLogP3-AA:2.4
H-Bond Donor:3
H-Bond Acceptor:5
Rotatable Bond Count:5
Tautomer Count:2
Exact Mass:776.68668
MonoIsotopic Mass:776.68668
Topological Polar Surface Area:92.8
Heavy Atom Count:24
Formal Charge:0
Complexity:420
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Donor Count:2
Feature 3D Anion Count:1
Feature 3D Cation Count:1
Feature 3D Hydrophobe Count:4
Feature 3D Ring Count:2
Effective Rotor Count:5
Conformer Sampling RMSD:0.8
CID Conformer Count:28

Safety and Handling

【Hazard Codes】
Xn:Harmful
【Risk Statements】
R20/21/22
【Safety Statements 】
S24/25
【HazardClass】
IRRITANT
【Safety】
Hazard Codes:Xn
Risk Statements:40
40:Limited evidence of a carcinogenic effect
Safety Statements:22-24/25-36
22:Do not breathe dust
24/25:Avoid contact with skin and eyes
36:Wear suitable protective clothing
WGK Germany:3
HazardClass:IRRITANT
Hazardous Substances Data:51-48-9(Hazardous Substances Data)
【Formulations/Preparations】
LEVOTHYROXINE SODIUM, USP (SYNTHROID, LETTER, & NONPROPRIETARY PREPN) IS SODIUM SALT OF NATURAL ISOMER OF THYROXINE & IS DISPENSED IN FORM OF TABLETS CONTAINING 25-500 UG & AS POWDER FOR RECONSTITUTION FOR INJECTION. /SODIUM SALT/
【Exposure Standards and Regulations】
Manufacturers, packers, and distributors of drug and drug products for human use are responsible for complying with the labeling, certification, and usage requirements as prescribed by the Federal Food, Drug, and Cosmetic Act, as amended (secs 201-902, 52 Stat. 1040 et seq., as amended; 21 U.S.C. 321-392).
【Specification】

Crystalline Solid
usageEng:One of the thyroid hormones involved in the maintenance of metabolic homeostasis. Synthesized and stored as amino acid residues of thyroglobulin, the major protein component of the thyroid follicular colloid. Synthesis and secretion are regulated by the p
Safety Statements:22-24/25-36
22:Do not breathe dust
24/25:Avoid contact with skin and eyes
36:Wear suitable protective clothing
【Disposal Methods】
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

Use and Manufacturing

【Use and Manufacturing】
Methods of Manufacturing

OBTAINED FROM THYROID GLANDS OF ANIMALS: KENDALL, J AM MED ASSOC 64, 2042 (1915)... SYNTH: HARINGTON, BARGER, BIOCHEM J 21, 169 (1927)...GINGER, ANTHONY, US PATENT 2,889,363; ANTHONY, GINGER, US PATENT 2,889,364 (BOTH 1959 TO BAXTER LAB).
【Usage】

One of the thyroid hormones involved in the maintenance of metabolic homeostasis. Synthesized and stored as amino acid residues of thyroglobulin, the major protein component of the thyroid follicular colloid. Synthesis and secretion are regulated by

Biomedical Effects and Toxicity

【Therapeutic Uses】
EXPTL USE: VET: EXPERIMENTALLY, BY INJECTION TO PRODUCE CLINICAL KETOSIS IN COWS ON HIGH PROTEIN RATIONS. IMPLANTS HAVE BEEN EXPLORED PARTICULARLY FOR GROWTH PROMOTION. INJECTIONS WILL INTERRUPT HIBERNAL SLEEP IN HIBERNATING ANIMALS. /THYROXINE/
THE MAJOR INDICATIONS FOR THERAPEUTIC USE OF THYROID HORMONE ARE FOR HORMONE REPLACEMENT THERAPY IN PATIENTS WITH HYPOTHYROIDISM OR CRETINISM AND FOR TSH SUPPRESSION THERAPY IN PATIENTS WITH NONTOXIC GOITER OR AFTER TREATMENT FOR THYROID CANCER. /THYROID HORMONE/
... /WITH MYXEDEMA COMA/, INTRVENOUS STEROIDS ARE INDICATED BEFORE INITIATING THYROXINE THERAPY.
... PATIENTS WITH CHRONIC CONSTIPATION, MENSTRUAL DISORDERS, STERILITY, ARTHRITIS, ETC, ASSOC WITH LOW METABOLIC RATE, ARE OFTEN BENEFITED BY THYROID HORMONE. /THYROID HORMONE/
REVIEW OF THERAPEUTIC USE OF LEVOTHYROXINE SODIUM, THYROID, THYROGLOBULIN, LIOTHYRONINE SODIUM. 1ST PREFERRED. OTHERS MAY CAUSE THYROTOXIC EFFECTS & REDN OF THYROXINE LEVELS BECAUSE THEY CONTAIN LIOTHYRONINE SODIUM. [COBB WE, JACKSON IMD; AM J HOSP PHARM 35 (JAN): 51-58 (1978)]
【Biomedical Effects and Toxicity】
THIS THYROID HORMONE IS NORMALLY BOUND TO GLOBULIN OF BLOOD IN RATIO OF BOUND TO UNBOUND OF ABOUT 999:1. ALTHOUGH THERE IS INCR IN TOTAL CONCN OF THYROXINE DURING PREGNANCY & DECR DURING NEPHROSIS, THERE IS NO CHANGE IN BASAL METABOLIC RATE, FOR CONCN OF FREE THYROXINE REMAINS WITHIN NORMAL RANGE... /THYROXIN/
THE ABSORPTION OF THYROXINE IS VARIABLE & INCOMPLETE, WITH 50% TO 80% OF THE DOSE ABSORBED. /THYROXINE,SODIUM/
VET: DRUG READILY CROSSES PLACENTAL BARRIER & SHOULD BE USED CAUTIOUSLY DURING PREGNANCY.
Levothyroxine (T4) is excreted into breast milk in low concentrations.
Thyroxine (levothyroxine sodium) /absorption/ occurs in the small intestine and is variable and incomplete, with 50% to 80% of the dose absorbed. Absorption is increased when the hormone is taken on an empty stomach. In addition, certain drugs may interfere with absorption of levothyroxine in the gut, including sucralfate, cholestyramine resin, iron supplements, and aluminum hydroxide. /Levothyroxine sodium/

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