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Molecule
Propanedioic Acid, 2-Amino-, 1,3-Diethyl Ester, Hydrochloride (1:1)
CAS: 13433-00-6 · C7H14ClNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13433-00-6
- Molecular Formula
- C7H14ClNO4
- Molecular Mass
- 211.65 g/mol
Identifiers
CAS Registry Number
13433-00-6
SMILES
CCOC(=O)C(N)C(=O)OCC.Cl
InChI Key
GLFVNTDRBTZJIY-UHFFFAOYSA-N
InChI
InChI=1S/C7H13NO4.ClH/c1-3-11-6(9)5(8)7(10)12-4-2;/h5H,3-4,8H2,1-2H3;1H
Names and Synonyms
- Propanedioic Acid, 2-Amino-, 1,3-Diethyl Ester, Hydrochloride (1:1) Synonym
- Propanedioic acid, 2-amino-, 1,3-diethyl ester, hydrochloride (1:1) Synonym
- Malonic acid, amino-, diethyl ester, hydrochloride Synonym
- Propanedioic acid, amino-, diethyl ester, hydrochloride Synonym
- Aminomalonic acid diethyl ester, hydrochloride Synonym
- Diethyl aminomalonate hydrochloride Synonym
- Diethyl 2-aminomalonate hydrochloride Synonym
- 2-Aminomalonic acid diethyl ester hydrochloride Synonym
- Diethyl aminopropanedioate hydrochloride Synonym
- 1,3-Diethyl 2-aminopropanedioate hydrochloride Synonym
- 1,3-Diethoxy-1,3-dioxopropan-2-aminium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.65 g/mol | CAS Common Chemistry |
| 211.64499999999998 g/mol | RDKit | |
| 211.645 g/mol | RDKit | |
| 211.642 g/mol | chempirical lib | |
| 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 |
| -0.1383 | RDKit | |
| Molar Refractivity | 48.489400000000025 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 211.061135608 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
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MW = 211.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14ClNO4.
