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Molecule
L-Aspartic Acid, Magnesium Salt, Hydrate (2:1:4)
CAS: 7018-07-7 · C4H11MgNO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7018-07-7
- Molecular Formula
- C4H11MgNO6
- Molecular Mass
- 193.44 g/mol
Identifiers
CAS Registry Number
7018-07-7
SMILES
N[C@@H](CC(=O)O)C(=O)O.O.O.[Mg]
InChI Key
QVUFCLCCELBQJD-SQGDDOFFSA-N
InChI
InChI=1S/C4H7NO4.Mg.2H2O/c5-2(4(8)9)1-3(6)7;;;/h2H,1,5H2,(H,6,7)(H,8,9);;2*1H2/t2-;;;/m0.../s1
Names and Synonyms
- L-Aspartic Acid, Magnesium Salt, Hydrate (2:1:4) Systematic Name
- L-Aspartic acid, magnesium salt, hydrate (2:1:4) Synonym
- Aspartic acid, L-, magnesium salt (2:1), tetrahydrate Synonym
- L-Aspartic acid, magnesium salt (2:1), tetrahydrate Synonym
- Magnesium aspartate tetrahydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.44 g/mol | CAS Common Chemistry |
| 193.43799999999996 g/mol | RDKit | |
| 193.438 g/mol | RDKit | |
| 195.454 g/mol | chempirical lib | |
| Canonical SMILES | [Mg].O=C(O)CC(N)C(=O)O.O | CAS Common Chemistry |
| InChI | InChI=1S/C4H7NO4.Mg.2H2O/c5-2(4(8)9)1-3(6)7;;;/h2H,1,5H2,(H,6,7)(H,8,9);;2*1H2/t2-;;;/m0.../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QVUFCLCCELBQJD-SQGDDOFFSA-N | CAS Common Chemistry |
| Name | L-Aspartic acid, magnesium salt, hydrate (2:1:4) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 163.62 Ų | RDKit |
| LogP | -3.1571999999999996 | RDKit |
| -3.1572 | RDKit | |
| Molar Refractivity | 40.84560000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 193.04367877200002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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.
External Resources
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MW = 193.44 g/mol. Edit any field — others recompute live.
