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Levothyroxine Sodium
CAS: 55-03-8 | C15H11I4NNaO4
2D Structure
3D Structure
Loading 3D structure...
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.
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 |
