Basic information
- Name:
L-Tyrosine,O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-, sodium salt (1:1)
- Superlist Name:
- Levothyroxine sodium
- CAS No.:
55-03-8
- Molecular Structure:
- Formula:
- C15H10I4NNaO4
- Molecular Weight:
- 799.86
- Deleted CAS:
- 50809-32-0, 67809-22-7
- 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
- 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 Description:
- 22-24/25 Details
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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. |