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Molecule
L-Asparagine, Methyl Ester, Hydrochloride (1:1)
CAS: 57461-34-4 · C5H11ClN2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 57461-34-4
- Molecular Formula
- C5H11ClN2O3
- Molecular Mass
- 182.61 g/mol
Identifiers
CAS Registry Number
57461-34-4
SMILES
COC(=O)[C@@H](N)CC(=N)O.Cl
InChI Key
QOMQXHIJXUDQSS-DFWYDOINSA-N
InChI
InChI=1S/C5H10N2O3.ClH/c1-10-5(9)3(6)2-4(7)8;/h3H,2,6H2,1H3,(H2,7,8);1H/t3-;/m0./s1
Names and Synonyms
- L-Asparagine, Methyl Ester, Hydrochloride (1:1) Systematic Name
- L-Asparagine, methyl ester, hydrochloride (1:1) Synonym
- L-Asparagine, methyl ester, monohydrochloride Synonym
- Methyl L-asparaginate hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.61 g/mol | CAS Common Chemistry |
| 182.60700000000003 g/mol | RDKit | |
| 182.607 g/mol | RDKit | |
| 182.604 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(N)CC(N)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C5H10N2O3.ClH/c1-10-5(9)3(6)2-4(7)8;/h3H,2,6H2,1H3,(H2,7,8);1H/t3-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QOMQXHIJXUDQSS-DFWYDOINSA-N | CAS Common Chemistry |
| Name | L-Asparagine, methyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 96.4 Ų | RDKit |
| LogP | -0.1661299999999996 | RDKit |
| -0.1661 | RDKit | |
| Molar Refractivity | 42.2119 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 182.045819892 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 182.61 g/mol. Edit any field — others recompute live.
