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3′,5′-Diiodo-L-Tyrosine
CAS: 300-39-0 | C9H9I2NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
300-39-0
Molecular Formula:
C9H9I2NO3
Molecular Mass:
432.98 g/mol
Names and Synonyms:
3′,5′-Diiodo-L-Tyrosine
L-Tyrosine, 3,5-diiodo-
Tyrosine, 3,5-diiodo-, L-
3,5-Diiodo-L-tyrosine
L-3,5-Diiodotyrosine
DIT
DIT (amino acid)
3′,5′-Diiodo-L-tyrosine
NSC 4143
Bijodtyrosin
(2S)-2-Amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
Identifiers:
SMILES:
N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O
InChI:
InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1
Key Properties
Melting Point
188 °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 | 432.98 g/mol | CAS Common Chemistry |
| 432.98300000000006 g/mol | RDKit | |
| 432.86718914799997 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC1=CC(I)=C(O)C(I)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NYPYHUZRZVSYKL-ZETCQYMHSA-N | CAS Common Chemistry |
| Melting Point | 188 °C | CAS Common Chemistry |
| Name | 3′,5′-Diiodo-L-tyrosine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 83.55 Ų | RDKit |
| LogP | 1.5557999999999998 | RDKit |
| Molar Refractivity | 72.85600000000001 | RDKit |
