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L-Asparagine, Hydrate (1:1)
CAS: 5794-13-8 | C4H10N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5794-13-8
Molecular Formula:
C4H10N2O4
Molecular Weight:
150.134 g/mol
Names and Synonyms:
L-Asparagine, Hydrate (1:1)
Asparagine monohydrate
L-Asparagine, monohydrate
Asparagine, monohydrate, L-
L-Asparagine, hydrate (1:1)
Identifiers:
SMILES:
N=C(O)C[C@H](N)C(=O)O.O
InChI:
InChI=1S/C4H8N2O3.H2O/c5-2(4(8)9)1-3(6)7;/h2H,1,5H2,(H2,6,7)(H,8,9);1H2/t2-;/m0./s1
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 | 150.13 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C(N)CC(=O)N.O None | Legacy Database |
| cas-inchi | InChI=1S/C4H8N2O3.H2O/c5-2(4(8)9)1-3(6)7;/h2H,1,5H2,(H2,6,7)(H,8,9);1H2/t2-;/m0./s1 None | Legacy Database |
| cas-inchi-key | InChIKey=RBMGJIZCEWRQES-DKWTVANSSA-N None | Legacy Database |
| cas-melting-point | 235 °C @ Solvent: Water None | Legacy Database |
| cas-name | L-Asparagine, hydrate (1:1) None | Legacy Database |
| LogP | -1.5010299999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 150.134 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 150.0640568 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 4 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 138.89999999999998 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.197500000000005 | RDKit |
