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3-Iodo-L-Tyrosine
CAS: 70-78-0 | C9H10INO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
70-78-0
Molecular Formula:
C9H10INO3
Molecular Mass:
307.09 g/mol
Names and Synonyms:
3-Iodo-L-Tyrosine
L-Tyrosine, 3-iodo-
Tyrosine, 3-iodo-, L-
3-Iodo-L-tyrosine
MIT
3-Iodotyrosine
3-Iodo-4-hydroxyphenylalanine
MIT (amino acid)
4-Hydroxy-3-iodophenylalanine
NSC 210787
(2S)-2-Amino-3-(4-hydroxy-3-iodophenyl)propanoic acid
Identifiers:
SMILES:
N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O
InChI:
InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
Key Properties
Melting Point
205 °C (decomp)
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 | 307.09 g/mol | CAS Common Chemistry |
| 307.087 g/mol | RDKit | |
| 306.97054117999994 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC1=CC=C(O)C(I)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UQTZMGFTRHFAAM-ZETCQYMHSA-N | CAS Common Chemistry |
| Melting Point | 205 °C (decomp) | CAS Common Chemistry |
| Name | 3-Iodo-L-tyrosine | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 0.9512 | RDKit |
| Molar Refractivity | 60.13900000000001 | RDKit |
