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Diiodothyronine
CAS: 1041-01-6 | C15H13I2NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1041-01-6
Molecular Formula:
C15H13I2NO4
Molecular Mass:
525.08 g/mol
Names and Synonyms:
Diiodothyronine
L-Tyrosine, O-(4-hydroxyphenyl)-3,5-diiodo-
Alanine, 3-[4-(p-hydroxyphenoxy)-3,5-diiodophenyl]-, L-
O-(4-Hydroxyphenyl)-3,5-diiodo-L-tyrosine
3,5-Diiodo-L-thyronine
Diiodothyronine
Diiodo-L-thyronine
3,5-Diiodothyronine
L-3,5-Diiodothyronine
L-T2
L-Diiodothyronine
NSC 90469
(2S)-2-Amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid
(2S)-2-Amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid
Identifiers:
SMILES:
N[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O
InChI:
InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1
Key Properties
Melting Point
255 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 525.08 g/mol | CAS Common Chemistry |
| 525.0800000000002 g/mol | RDKit | |
| 524.8934038959999 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC1=CC(I)=C(OC2=CC=C(O)C=C2)C(I)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZHSOTLOTTDYIIK-ZDUSSCGKSA-N | CAS Common Chemistry |
| Melting Point | 255 °C | CAS Common Chemistry |
| Name | Diiodothyronine | 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 |
| LogP | 3.3481000000000014 | RDKit |
| Molar Refractivity | 99.37200000000003 | RDKit |
