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Propanedioic Acid, 2-Amino-, 1,3-Diethyl Ester, Hydrochloride (1:1)
CAS: 13433-00-6 | C7H14ClNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13433-00-6
Molecular Formula:
C7H14ClNO4
Molecular Mass:
211.65 g/mol
Names and Synonyms:
Propanedioic Acid, 2-Amino-, 1,3-Diethyl Ester, Hydrochloride (1:1)
Propanedioic acid, 2-amino-, 1,3-diethyl ester, hydrochloride (1:1)
Malonic acid, amino-, diethyl ester, hydrochloride
Propanedioic acid, amino-, diethyl ester, hydrochloride
Aminomalonic acid diethyl ester, hydrochloride
Diethyl aminomalonate hydrochloride
Diethyl 2-aminomalonate hydrochloride
2-Aminomalonic acid diethyl ester hydrochloride
Diethyl aminopropanedioate hydrochloride
1,3-Diethyl 2-aminopropanedioate hydrochloride
1,3-Diethoxy-1,3-dioxopropan-2-aminium chloride
Identifiers:
SMILES:
CCOC(=O)C(N)C(=O)OCC.Cl
InChI:
InChI=1S/C7H13NO4.ClH/c1-3-11-6(9)5(8)7(10)12-4-2;/h5H,3-4,8H2,1-2H3;1H
Key Properties
Melting Point
162 °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 |
| 211.64499999999998 g/mol | RDKit | |
| 211.061135608 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OCC)C(N)C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H13NO4.ClH/c1-3-11-6(9)5(8)7(10)12-4-2;/h5H,3-4,8H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=GLFVNTDRBTZJIY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 162 °C | CAS Common Chemistry |
| Name | Propanedioic acid, 2-amino-, 1,3-diethyl 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 | -0.13829999999999998 | RDKit |
| Molar Refractivity | 48.489400000000025 | RDKit |
