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Molecule
N-(2-Chloroacetyl)-L-Tyrosine
CAS: 1145-56-8 · C11H12ClNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1145-56-8
- Molecular Formula
- C11H12ClNO4
- Molecular Mass
- 257.67 g/mol
Identifiers
CAS Registry Number
1145-56-8
SMILES
O=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)CCl
InChI Key
GDOGSOZOUAVIFX-VIFPVBQESA-N
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
Names and Synonyms
- N-(2-Chloroacetyl)-L-Tyrosine Synonym
- L-Tyrosine, N-(2-chloroacetyl)- Synonym
- Tyrosine, N-(chloroacetyl)-, L- Synonym
- L-Tyrosine, N-(chloroacetyl)- Synonym
- N-(2-Chloroacetyl)-L-tyrosine Synonym
- N-(Chloroacetyl)-L-tyrosine Synonym
- N-Chloroacetyltyrosine Synonym
- NSC 523824 Synonym
- (2S)-2-[(2-Chloroacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.67 g/mol | CAS Common Chemistry |
| 257.673 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 |
| 1.67 | chempirical lib | |
| Molar Refractivity | 64.01840000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 257.04548554400003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
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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 = 257.67 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H12ClNO4.
