Back to Search
Molecule
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
Identifiers
CAS Registry Number
300-38-9
SMILES
N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O
InChI Key
COESHZUDRKCEPA-ZETCQYMHSA-N
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
Names and Synonyms
- 3,5-Dibromo-L-Tyrosine Synonym
- L-Tyrosine, 3,5-dibromo- Synonym
- Tyrosine, 3,5-dibromo-, L- Synonym
- 3,5-Dibromo-L-tyrosine Synonym
- 3,5-Dibromotyrosine Synonym
- β-(3,5-Dibromo-4-hydroxyphenyl)alanine Synonym
- Biotiren Synonym
- Bromotiren Synonym
- NSC 210786 Synonym
- NSC 97935 Synonym
- (2S)-2-Azaniumyl-3-(3,5-dibromo-4-hydroxyphenyl)propanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 338.98 g/mol | CAS Common Chemistry |
| 338.98300000000006 g/mol | RDKit | |
| 338.983 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 |
| 1.8716 | RDKit | |
| Molar Refractivity | 62.82200000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 336.894917348 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 338.98 g/mol. Edit any field — others recompute live.
