Back to Search
3-Chloro-L-Tyrosine
CAS: 7423-93-0 | C9H10ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7423-93-0
Molecular Formula:
C9H10ClNO3
Molecular Mass:
215.64 g/mol
Names and Synonyms:
3-Chloro-L-Tyrosine
L-Tyrosine, 3-chloro-
Tyrosine, 3-chloro-, L-
3-Chloro-L-tyrosine
Monochlorotyrosine
2: PN: WO2005055810 PAGE: 59 claimed protein
(2S)-2-Amino-3-(3-chloro-4-hydroxyphenyl)propanoic acid
Identifiers:
SMILES:
N[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)O
InChI:
InChI=1S/C9H10ClNO3/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
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 | 215.64 g/mol | CAS Common Chemistry |
| 215.63599999999997 g/mol | RDKit | |
| 215.03492086 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC1=CC=C(O)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10ClNO3/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=ACWBBAGYTKWBCD-ZETCQYMHSA-N | CAS Common Chemistry |
| Name | 3-Chloro-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 | 1.0 | RDKit |
| Molar Refractivity | 52.43200000000001 | RDKit |
