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Levothyroxine Sodium

CAS: 55-03-8 | C15H11I4NNaO4

2D Structure

3D Structure

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Basic Information

CAS Registry Number: 55-03-8
Molecular Formula: C15H11I4NNaO4
Molecular Weight: 799.8620000000001 g/mol

Names and Synonyms:

Levothyroxine Sodium
Tirosint
Novothyrox
Unithroid
Levolet
T4 Montpellier 100
Leventa
L-Thyroxin Henning
Puran T 4
NSC 259940
Elthyroxine
Levotirox
Tiroidine
Thyrosit
Thyro 4
Thyrex
Thyrax Duotab
Thyradin
Throxinique
Thevier
T 4KP
Synthrox
Levoxyl
Levotiroxina
Levothyrox
Droxine
Berlthyrox
Levo-T
Letrox
Eutirox
Elthyrone
Eferox
Thyradin S
Levothroid
Oroxine
Synthroid
Thyroxevan
Synthroid sodium
Levaxin
Letter
Euthyrox
Thyroxine sodium salt
Sodium thyroxinate
Monosodium thyroxine
L-Thyroxine sodium salt
L-Thyroxine monosodium salt
L-Thyroxine sodium
Thyroxine sodium
Sodium thyroxine
Sodium L-thyroxine
Sodium thyroxin
Sodium levothyroxine
Levothyroxine sodium
Levoroxine
Laevoxin
Eltroxin
Dathroid
L-Tyrosine, O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-, monosodium salt
Thyroxine, monosodium salt, L-
L-Tyrosine, O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-, sodium salt (1:1)

Identifiers:

SMILES:
N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O.[Na]
InChI:
InChI=1S/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);/t12-;/m0./s1

Spectral Data

NMR, IR, and Mass spectral data

1H NMR
13C NMR
Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment
200 ppm 180 160 140 120 100 80 60 40 20 0 ppm
Shift (ppm) DEPT Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

External Resources

All Properties

Comprehensive physical and chemical properties

Physical Properties

Property Value Source
molecular_mass 799.86 g/mol Legacy Database
cas-canonical-smile [Na].O=C(O)C(N)CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1 None Legacy Database
cas-inchi InChI=1S/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);/t12-;/m0./s1 None Legacy Database
cas-inchi-key InChIKey=BRLSOHUOWVCKNI-YDALLXLXSA-N None Legacy Database
cas-name Levothyroxine sodium None Legacy Database
LogP 4.176500000000001 RDKit

Molecular

Property Value Source
Molecular Weight 799.8620000000001 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 799.6764691120001 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 25 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 4 count RDKit
Hydrogen Bond Donors 3 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 5 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 2 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 92.78000000000002 Ų RDKit

Molar

Property Value Source
Molar Refractivity 130.56 RDKit

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