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N-(2-Chloroacetyl)Alanine
CAS: 1190-32-5 | C5H8ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1190-32-5
Molecular Formula:
C5H8ClNO3
Molecular Mass:
165.58 g/mol
Names and Synonyms:
N-(2-Chloroacetyl)Alanine
Alanine, N-(2-chloroacetyl)-
Alanine, N-(chloroacetyl)-, DL-
Alanine, N-(chloroacetyl)-
N-(2-Chloroacetyl)alanine
N-Chloroacetyl-DL-alanine
2-(2-Chloroacetamido)propanoic acid
2-[(2-Chloroacetyl)amino]propanoic acid
Identifiers:
SMILES:
CC(N=C(O)CCl)C(=O)O
InChI:
InChI=1S/C5H8ClNO3/c1-3(5(9)10)7-4(8)2-6/h3H,2H2,1H3,(H,7,8)(H,9,10)
Key Properties
Melting Point
126-127 °C @ Solvent: Water
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 | 165.58 g/mol | CAS Common Chemistry |
| 165.576 g/mol | RDKit | |
| 165.019270796 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(=O)CCl)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8ClNO3/c1-3(5(9)10)7-4(8)2-6/h3H,2H2,1H3,(H,7,8)(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=HTAQFYLADZNZHZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 126-127 °C @ Solvent: Water | CAS Common Chemistry |
| Name | N-(2-Chloroacetyl)alanine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 0.6547999999999999 | RDKit |
| Molar Refractivity | 37.8816 | RDKit |
