Back to Search
L-Tyrosine, O-(4-Hydroxy-3,5-Diiodophenyl)-3,5-Diiodo-, Sodium Salt, Hydrate (1:1:?)
CAS: 25416-65-3 | C15H13I4NNaO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25416-65-3
Molecular Formula:
C15H13I4NNaO5
Molecular Mass:
817.88 g/mol
Names and Synonyms:
L-Tyrosine, O-(4-Hydroxy-3,5-Diiodophenyl)-3,5-Diiodo-, Sodium Salt, Hydrate (1:1:?)
L-Tyrosine, O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-, sodium salt, hydrate (1:1:?)
L-Tyrosine, O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-, monosodium salt, hydrate
Identifiers:
SMILES:
N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O.O.[Na]
InChI:
InChI=1S/C15H11I4NO4.Na.H2O/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);;1H2/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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 817.88 g/mol | CAS Common Chemistry |
| 817.8770000000001 g/mol | RDKit | |
| 817.6870337960002 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)C(N)CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1.O | CAS Common Chemistry |
| InChI | InChI=1S/C15H11I4NO4.Na.H2O/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);;1H2/t12-;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VSGRWOHSMUGJIF-LTCKWSDVSA-N | CAS Common Chemistry |
| Name | L-Tyrosine, O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-, sodium salt, hydrate (1:1:?) | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 124.28000000000002 Ų | RDKit |
| LogP | 3.351800000000001 | RDKit |
| Molar Refractivity | 134.17380000000003 | RDKit |
