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Molecule
3,3′-Diiodo-L-Thyronine
CAS: 4604-41-5 · C15H13I2NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4604-41-5
- Molecular Formula
- C15H13I2NO4
- Molecular Mass
- 525.08 g/mol
Identifiers
CAS Registry Number
4604-41-5
SMILES
N[C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChI Key
CPCJBZABTUOGNM-LBPRGKRZSA-N
InChI
InChI=1S/C15H13I2NO4/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21/h1-5,7,12,19H,6,18H2,(H,20,21)/t12-/m0/s1
Names and Synonyms
- 3,3′-Diiodo-L-Thyronine Systematic Name
- L-Tyrosine, O-(4-hydroxy-3-iodophenyl)-3-iodo- Synonym
- Alanine, 3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]-, L- Synonym
- O-(4-Hydroxy-3-iodophenyl)-3-iodo-L-tyrosine Synonym
- 3,3′-Diiodo-L-thyronine Synonym
- L-3,3′-Diiodothyronine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 525.08 g/mol | CAS Common Chemistry |
| 525.0800000000002 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC1=CC=C(OC2=CC=C(O)C(I)=C2)C(I)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H13I2NO4/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21/h1-5,7,12,19H,6,18H2,(H,20,21)/t12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CPCJBZABTUOGNM-LBPRGKRZSA-N | CAS Common Chemistry |
| Melting Point | 198 °C (decomp) | CAS Common Chemistry |
| Name | 3,3′-Diiodo-L-thyronine | CAS Common Chemistry |
| Heavy Atom Count | 22 | 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 | 3.3481000000000014 | RDKit |
| 3.3481 | RDKit | |
| 3.5 | chempirical lib | |
| Molar Refractivity | 99.37200000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 524.8934038959999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 525.08 g/mol. Edit any field — others recompute live.
