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D-Glutamic Acid, 1,5-Dimethyl Ester, Hydrochloride (1:1)
CAS: 27025-25-8 | C7H14ClNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27025-25-8
Molecular Formula:
C7H14ClNO4
Molecular Mass:
211.65 g/mol
Names and Synonyms:
D-Glutamic Acid, 1,5-Dimethyl Ester, Hydrochloride (1:1)
D-Glutamic acid, 1,5-dimethyl ester, hydrochloride (1:1)
Glutamic acid, dimethyl ester, hydrochloride, D-
D-Glutamic acid, dimethyl ester, hydrochloride
Dimethyl D-glutamate hydrochloride
1,5-Dimethyl (2R)-2-aminopentanedioate hydrochloride
Identifiers:
SMILES:
COC(=O)CC[C@@H](N)C(=O)OC.Cl
InChI:
InChI=1S/C7H13NO4.ClH/c1-11-6(9)4-3-5(8)7(10)12-2;/h5H,3-4,8H2,1-2H3;1H/t5-;/m1./s1
Key Properties
Melting Point
91 °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 | 211.65 g/mol | CAS Common Chemistry |
| 211.645 g/mol | RDKit | |
| 211.061135608 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OC)CCC(N)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C7H13NO4.ClH/c1-11-6(9)4-3-5(8)7(10)12-2;/h5H,3-4,8H2,1-2H3;1H/t5-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MFUPLHQOVIUESQ-NUBCRITNSA-N | CAS Common Chemistry |
| Melting Point | 91 °C | CAS Common Chemistry |
| Name | D-Glutamic acid, 1,5-dimethyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 78.62 Ų | RDKit |
| LogP | -0.13829999999999992 | RDKit |
| Molar Refractivity | 48.489400000000025 | RDKit |
