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Molecule
L-Aspartic Acid, Calcium Salt (2:1)
CAS: 39162-75-9 · C4H7CaNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 39162-75-9
- Molecular Formula
- C4H7CaNO4
- Molecular Mass
- 173.18 g/mol
Identifiers
CAS Registry Number
39162-75-9
SMILES
N[C@@H](CC(=O)O)C(=O)O.[Ca]
InChI Key
GYUKEMYHXWICKF-DKWTVANSSA-N
InChI
InChI=1S/C4H7NO4.Ca/c5-2(4(8)9)1-3(6)7;/h2H,1,5H2,(H,6,7)(H,8,9);/t2-;/m0./s1
Names and Synonyms
- L-Aspartic Acid, Calcium Salt (2:1) Synonym
- L-Aspartic acid, calcium salt (2:1) Synonym
- Aspartic acid calcium salt (2:1) Synonym
- L-Aspartic acid calcium salt Synonym
- Calcium diaspartate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.18 g/mol | CAS Common Chemistry |
| 173.18099999999998 g/mol | RDKit | |
| 173.181 g/mol | RDKit | |
| 175.197 g/mol | chempirical lib | |
| Canonical SMILES | [Ca].O=C(O)CC(N)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C4H7NO4.Ca/c5-2(4(8)9)1-3(6)7;/h2H,1,5H2,(H,6,7)(H,8,9);/t2-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GYUKEMYHXWICKF-DKWTVANSSA-N | CAS Common Chemistry |
| Name | L-Aspartic acid, calcium salt (2:1) | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 100.62000000000002 Ų | RDKit |
| 100.62 Ų | RDKit | |
| LogP | -1.5077999999999996 | RDKit |
| -1.5078 | RDKit | |
| Molar Refractivity | 33.618 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 173.000098684 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 173.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7CaNO4.
