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N-(2-Chloroacetyl)-L-Tyrosine
CAS: 1145-56-8 | C11H12ClNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1145-56-8
Molecular Formula:
C11H12ClNO4
Molecular Mass:
257.67 g/mol
Names and Synonyms:
N-(2-Chloroacetyl)-L-Tyrosine
L-Tyrosine, N-(2-chloroacetyl)-
Tyrosine, N-(chloroacetyl)-, L-
L-Tyrosine, N-(chloroacetyl)-
N-(2-Chloroacetyl)-L-tyrosine
N-(Chloroacetyl)-L-tyrosine
N-Chloroacetyltyrosine
NSC 523824
(2S)-2-[(2-Chloroacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid
Identifiers:
SMILES:
O=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)CCl
InChI:
InChI=1S/C11H12ClNO4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6H2,(H,13,15)(H,16,17)/t9-/m0/s1
Key Properties
Melting Point
155 °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 |
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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 | 257.67 g/mol | CAS Common Chemistry |
| 257.673 g/mol | RDKit | |
| 257.04548554400003 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(=O)CCl)CC1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12ClNO4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6H2,(H,13,15)(H,16,17)/t9-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GDOGSOZOUAVIFX-VIFPVBQESA-N | CAS Common Chemistry |
| Melting Point | 155 °C | CAS Common Chemistry |
| Name | N-(2-Chloroacetyl)-L-tyrosine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 90.12 Ų | RDKit |
| LogP | 1.5832 | RDKit |
| Molar Refractivity | 64.01840000000001 | RDKit |
