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Molecule
Isoserine
CAS: 565-71-9 · C3H7NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 565-71-9
- Molecular Formula
- C3H7NO3
- Molecular Mass
- 105.09 g/mol
Identifiers
CAS Registry Number
565-71-9
SMILES
NCC(O)C(=O)O
InChI Key
BMYNFMYTOJXKLE-UHFFFAOYSA-N
InChI
InChI=1S/C3H7NO3/c4-1-2(5)3(6)7/h2,5H,1,4H2,(H,6,7)
Names and Synonyms
- Isoserine Synonym
- Propanoic acid, 3-amino-2-hydroxy- Synonym
- Isoserine Synonym
- 3-Amino-2-hydroxypropanoic acid Synonym
- 3-Aminolactic acid Synonym
- 2-Hydroxy-β-alanine Synonym
- 3-Amino-2-hydroxypropionic acid Synonym
- DL-Isoserine Synonym
- (±)-Isoserine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 105.09 g/mol | CAS Common Chemistry |
| 105.09299999999999 g/mol | RDKit | |
| 105.093 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isoserine | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(O)CN | CAS Common Chemistry |
| InChI | InChI=1S/C3H7NO3/c4-1-2(5)3(6)7/h2,5H,1,4H2,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=BMYNFMYTOJXKLE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 245 °C | CAS Common Chemistry |
| Name | Isoserine | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 83.55 Ų | RDKit |
| LogP | -1.6093999999999997 | RDKit |
| -1.6094 | RDKit | |
| Molar Refractivity | 22.696999999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 105.042593084 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 = 105.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H7NO3.
