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Molecule
(±)-Thyroxine
CAS: 300-30-1 · C15H11I4NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 300-30-1
- Molecular Formula
- C15H11I4NO4
- Molecular Mass
- 776.87 g/mol
Identifiers
CAS Registry Number
300-30-1
SMILES
NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
InChI Key
XUIIKFGFIJCVMT-UHFFFAOYSA-N
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)
Names and Synonyms
- (±)-Thyroxine Synonym
- Tyrosine, O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo- Synonym
- Thyroxine, DL- Synonym
- DL-Tyrosine, O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo- Synonym
- O-(4-Hydroxy-3,5-diiodophenyl)-3,5-diiodotyrosine Synonym
- DL-Thyroxine Synonym
- (±)-Thyroxine Synonym
- O-(4-Hydroxy-3,5-diiodophenyl)-3,5-diiodo-DL-tyrosine Synonym
- 2-Azaniumyl-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate Synonym
- 2-Amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 776.87 g/mol | CAS Common Chemistry |
| 776.8720000000001 g/mol | RDKit | |
| 776.872 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1 | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=XUIIKFGFIJCVMT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 211 °C (decomp) | CAS Common Chemistry |
| Name | (±)-Thyroxine | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 92.78000000000002 Ų | RDKit |
| 92.78 Ų | RDKit | |
| LogP | 4.5573000000000015 | RDKit |
| 4.5573 | RDKit | |
| Molar Refractivity | 124.80600000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 776.686699832 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 776.87 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H11I4NO4.
