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Nitrotyrosine
CAS: 621-44-3 | C9H10N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
621-44-3
Molecular Formula:
C9H10N2O5
Molecular Mass:
226.19 g/mol
Names and Synonyms:
Nitrotyrosine
L-Tyrosine, 3-nitro-
Tyrosine, 3-nitro-, L-
3-Nitro-L-tyrosine
NSC 37413
3: PN: WO2005055810 PAGE: 59 claimed protein
Nitrotyrosine
(2S)-2-Amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid
(2S)-2-Azaniumyl-3-(4-hydroxy-3-nitrophenyl)propanoate
Identifiers:
SMILES:
N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O
InChI:
InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1
Key Properties
Melting Point
215-217 °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 | 226.19 g/mol | CAS Common Chemistry |
| 226.18799999999996 g/mol | RDKit | |
| 226.05897142 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Nitrotyrosine | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(N)CC1=CC=C(O)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FBTSQILOGYXGMD-LURJTMIESA-N | CAS Common Chemistry |
| Melting Point | 215-217 °C (decomp) | CAS Common Chemistry |
| Name | Nitrotyrosine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 126.69000000000001 Ų | RDKit |
| LogP | 0.2547999999999999 | RDKit |
| Molar Refractivity | 54.076400000000014 | RDKit |
