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L-Aspartic Acid, 1,4-Dimethyl Ester, Hydrochloride (1:1)
CAS: 32213-95-9 | C6H12ClNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
32213-95-9
Molecular Formula:
C6H12ClNO4
Molecular Mass:
197.62 g/mol
Names and Synonyms:
L-Aspartic Acid, 1,4-Dimethyl Ester, Hydrochloride (1:1)
L-Aspartic acid, 1,4-dimethyl ester, hydrochloride (1:1)
L-Aspartic acid, dimethyl ester, hydrochloride
Aspartic acid, dimethyl ester, hydrochloride, L-
Dimethyl aspartate hydrochloride
Dimethyl L-aspartate hydrochloride
Dimethyl (S)-aspartate hydrochloride
NSC 112494
Dimethyl (S)-2-aminosuccinate hydrochloride
1,4-Dimethyl (2S)-2-aminobutanedioate hydrochloride
Identifiers:
SMILES:
COC(=O)C[C@H](N)C(=O)OC.Cl
InChI:
InChI=1S/C6H11NO4.ClH/c1-10-5(8)3-4(7)6(9)11-2;/h4H,3,7H2,1-2H3;1H/t4-;/m0./s1
Key Properties
Melting Point
116-117 °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 | 197.62 g/mol | CAS Common Chemistry |
| 197.61800000000002 g/mol | RDKit | |
| 197.045485544 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OC)CC(N)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C6H11NO4.ClH/c1-10-5(8)3-4(7)6(9)11-2;/h4H,3,7H2,1-2H3;1H/t4-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PNLXWGDXZOYUKB-WCCKRBBISA-N | CAS Common Chemistry |
| Melting Point | 116-117 °C | CAS Common Chemistry |
| Name | L-Aspartic acid, 1,4-dimethyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 78.62 Ų | RDKit |
| LogP | -0.5284 | RDKit |
| Molar Refractivity | 43.87240000000002 | RDKit |
