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4-Amino-2-Hydroxybutanoic Acid
CAS: 13477-53-7 | C4H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13477-53-7
Molecular Formula:
C4H9NO3
Molecular Weight:
119.11999999999998 g/mol
Names and Synonyms:
4-Amino-2-Hydroxybutanoic Acid
Butanoic acid, 4-amino-2-hydroxy-
Butyric acid, 4-amino-2-hydroxy-
4-Amino-2-hydroxybutanoic acid
HABA
2-Hydroxy-γ-aminobutyric acid
4-Amino-2-hydroxybutyric acid
γ-Amino-α-hydroxybutyric acid
DL-4-Amino-2-hydroxybutanoic acid
(RS)-2-Hydroxy-γ-aminobutyric acid
DL-4-Amino-2-hydroxybutyric acid
(RS)-2-Hydroxy-GABA
Identifiers:
SMILES:
NCCC(O)C(=O)O
InChI:
InChI=1S/C4H9NO3/c5-2-1-3(6)4(7)8/h3,6H,1-2,5H2,(H,7,8)
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 | 119.12 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C(O)CCN None | Legacy Database |
| cas-inchi | InChI=1S/C4H9NO3/c5-2-1-3(6)4(7)8/h3,6H,1-2,5H2,(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=IVUOMFWNDGNLBJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 191-192 °C @ Solvent: Ethanol None | Legacy Database |
| cas-name | 4-Amino-2-hydroxybutanoic acid None | Legacy Database |
| LogP | -1.2192999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 119.11999999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 119.058243148 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 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 | 83.55 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.313999999999993 | RDKit |
