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N-(2-Chloroacetyl)-L-Tryptophan
CAS: 64709-57-5 | C13H13ClN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
64709-57-5
Molecular Formula:
C13H13ClN2O3
Molecular Mass:
280.71 g/mol
Names and Synonyms:
N-(2-Chloroacetyl)-L-Tryptophan
L-Tryptophan, N-(2-chloroacetyl)-
L-Tryptophan, N-(chloroacetyl)-
Tryptophan, N-(chloroacetyl)-
N-(2-Chloroacetyl)-L-tryptophan
N-Chloroacetyl-L-tryptophan
NSC 523827
Identifiers:
SMILES:
O=C(O)[C@H](Cc1c[nH]c2ccccc12)N=C(O)CCl
InChI:
InChI=1S/C13H13ClN2O3/c14-6-12(17)16-11(13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)/t11-/m0/s1
Key Properties
Melting Point
159 °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 | 280.71 g/mol | CAS Common Chemistry |
| 280.711 g/mol | RDKit | |
| 280.061469956 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(=O)CCl)CC1=CNC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C13H13ClN2O3/c14-6-12(17)16-11(13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)/t11-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PGTJUXHMJYBSBW-NSHDSACASA-N | CAS Common Chemistry |
| Melting Point | 159 °C | CAS Common Chemistry |
| Name | N-(2-Chloroacetyl)-L-tryptophan | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 85.67999999999999 Ų | RDKit |
| LogP | 2.3589 | RDKit |
| Molar Refractivity | 74.21030000000002 | RDKit |
