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Molecule
N-(2-Chloroacetyl)Alanine
CAS: 1190-32-5 · C5H8ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1190-32-5
- Molecular Formula
- C5H8ClNO3
- Molecular Mass
- 165.58 g/mol
Identifiers
CAS Registry Number
1190-32-5
SMILES
CC(N=C(O)CCl)C(=O)O
InChI Key
HTAQFYLADZNZHZ-UHFFFAOYSA-N
InChI
InChI=1S/C5H8ClNO3/c1-3(5(9)10)7-4(8)2-6/h3H,2H2,1H3,(H,7,8)(H,9,10)
Names and Synonyms
- N-(2-Chloroacetyl)Alanine Common Name
- Alanine, N-(2-chloroacetyl)- Synonym
- Alanine, N-(chloroacetyl)-, DL- Synonym
- Alanine, N-(chloroacetyl)- Synonym
- N-(2-Chloroacetyl)alanine Synonym
- N-Chloroacetyl-DL-alanine Synonym
- 2-(2-Chloroacetamido)propanoic acid Synonym
- 2-[(2-Chloroacetyl)amino]propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.58 g/mol | CAS Common Chemistry |
| 165.576 g/mol | RDKit | |
| 165.573 g/mol | chempirical lib | |
| 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 |
| 0.6548 | RDKit | |
| Molar Refractivity | 37.8816 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 165.019270796 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
External Resources
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MW = 165.58 g/mol. Edit any field — others recompute live.
