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3,5-Dibromo-L-Tyrosine
CAS: 300-38-9 | C9H9Br2NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
300-38-9
Molecular Formula:
C9H9Br2NO3
Molecular Mass:
338.98 g/mol
Names and Synonyms:
3,5-Dibromo-L-Tyrosine
L-Tyrosine, 3,5-dibromo-
Tyrosine, 3,5-dibromo-, L-
3,5-Dibromo-L-tyrosine
3,5-Dibromotyrosine
β-(3,5-Dibromo-4-hydroxyphenyl)alanine
Biotiren
Bromotiren
NSC 210786
NSC 97935
(2S)-2-Azaniumyl-3-(3,5-dibromo-4-hydroxyphenyl)propanoate
Identifiers:
SMILES:
N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O
InChI:
InChI=1S/C9H9Br2NO3/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
245 °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 | 338.98 g/mol | CAS Common Chemistry |
| 338.98300000000006 g/mol | RDKit | |
| 336.894917348 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC1=CC(Br)=C(O)C(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9Br2NO3/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=COESHZUDRKCEPA-ZETCQYMHSA-N | CAS Common Chemistry |
| Melting Point | 245 °C | CAS Common Chemistry |
| Name | 3,5-Dibromo-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 | 1.8716000000000002 | RDKit |
| Molar Refractivity | 62.82200000000001 | RDKit |
