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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
Identifiers
CAS Registry Number
32213-95-9
SMILES
COC(=O)C[C@H](N)C(=O)OC.Cl
InChI Key
PNLXWGDXZOYUKB-WCCKRBBISA-N
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
Names and Synonyms
- L-Aspartic Acid, 1,4-Dimethyl Ester, Hydrochloride (1:1) Systematic Name
- L-Aspartic acid, 1,4-dimethyl ester, hydrochloride (1:1) Synonym
- L-Aspartic acid, dimethyl ester, hydrochloride Synonym
- Aspartic acid, dimethyl ester, hydrochloride, L- Synonym
- Dimethyl aspartate hydrochloride Synonym
- Dimethyl L-aspartate hydrochloride Synonym
- Dimethyl (S)-aspartate hydrochloride Synonym
- NSC 112494 Synonym
- Dimethyl (S)-2-aminosuccinate hydrochloride Synonym
- 1,4-Dimethyl (2S)-2-aminobutanedioate hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.62 g/mol | CAS Common Chemistry |
| 197.61800000000002 g/mol | RDKit | |
| 197.618 g/mol | RDKit | |
| 197.615 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 197.045485544 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
