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Molecule
L-Asparagine, Hydrate (1:1)
CAS: 5794-13-8 · C4H10N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5794-13-8
- Molecular Formula
- C4H10N2O4
- Molecular Mass
- 150.13 g/mol
Identifiers
CAS Registry Number
5794-13-8
SMILES
N=C(O)C[C@H](N)C(=O)O.O
InChI Key
RBMGJIZCEWRQES-DKWTVANSSA-N
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
Names and Synonyms
- L-Asparagine, Hydrate (1:1) Systematic Name
- L-Asparagine, hydrate (1:1) Synonym
- Asparagine, monohydrate, L- Synonym
- L-Asparagine, monohydrate Synonym
- Asparagine monohydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.13 g/mol | CAS Common Chemistry |
| 150.134 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC(=O)N.O | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=RBMGJIZCEWRQES-DKWTVANSSA-N | CAS Common Chemistry |
| Melting Point | 235 °C @ Solvent: Water | CAS Common Chemistry |
| Name | L-Asparagine, hydrate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 138.89999999999998 Ų | RDKit |
| 138.9 Ų | RDKit | |
| LogP | -1.5010299999999999 | RDKit |
| -1.501 | RDKit | |
| Molar Refractivity | 34.197500000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 150.0640568 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 = 150.13 g/mol. Edit any field — others recompute live.
