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Calcium Glycinate
CAS: 35947-07-0 | C2H5CaNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
35947-07-0
Molecular Formula:
C2H5CaNO2
Molecular Weight:
115.145 g/mol
Names and Synonyms:
Calcium Glycinate
Calcium Chelazome
Bis(glycinato)calcium
Calcium bisglycinate
Calcium glycinate
Calcium, bis(glycinato)-
Glycine, calcium salt (2:1)
Identifiers:
SMILES:
NCC(=O)O.[Ca]
InChI:
InChI=1S/C2H5NO2.Ca/c3-1-2(4)5;/h1,3H2,(H,4,5);
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 115.15 g/mol | Legacy Database |
| cas-canonical-smile | [Ca].O=C(O)CN None | Legacy Database |
| cas-inchi | InChI=1S/C2H5NO2.Ca/c3-1-2(4)5;/h1,3H2,(H,4,5); None | Legacy Database |
| cas-inchi-key | InChIKey=PBWPWIZUYLTJNF-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Calcium glycinate None | Legacy Database |
| LogP | -1.3511000000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 115.145 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 114.99461938 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 22.444200000000002 | RDKit |
