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Isoserine
CAS: 565-71-9 | C3H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
565-71-9
Molecular Formula:
C3H7NO3
Molecular Weight:
105.09299999999999 g/mol
Names and Synonyms:
Isoserine
Propanoic acid, 3-amino-2-hydroxy-
Isoserine
3-Amino-2-hydroxypropanoic acid
3-Aminolactic acid
2-Hydroxy-β-alanine
3-Amino-2-hydroxypropionic acid
DL-Isoserine
(±)-Isoserine
Identifiers:
SMILES:
NCC(O)C(=O)O
InChI:
InChI=1S/C3H7NO3/c4-1-2(5)3(6)7/h2,5H,1,4H2,(H,6,7)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 105.09299999999999 g/mol | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 105.09 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Isoserine None | Legacy Database |
| cas-canonical-smile | O=C(O)C(O)CN None | Legacy Database |
| cas-inchi | InChI=1S/C3H7NO3/c4-1-2(5)3(6)7/h2,5H,1,4H2,(H,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=BMYNFMYTOJXKLE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 245 °C None | Legacy Database |
| cas-name | Isoserine None | Legacy Database |
| wikipedia-name | Isoserine None | Legacy Database |
| LogP | -1.6093999999999997 | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 105.042593084 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 83.55 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 22.696999999999996 | RDKit |
