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Molecule
4-Amino-2-Hydroxybutanoic Acid
CAS: 13477-53-7 · C4H9NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13477-53-7
- Molecular Formula
- C4H9NO3
- Molecular Mass
- 119.12 g/mol
Identifiers
CAS Registry Number
13477-53-7
SMILES
NCCC(O)C(=O)O
InChI Key
IVUOMFWNDGNLBJ-UHFFFAOYSA-N
InChI
InChI=1S/C4H9NO3/c5-2-1-3(6)4(7)8/h3,6H,1-2,5H2,(H,7,8)
Names and Synonyms
- 4-Amino-2-Hydroxybutanoic Acid Synonym
- Butanoic acid, 4-amino-2-hydroxy- Synonym
- Butyric acid, 4-amino-2-hydroxy- Synonym
- 4-Amino-2-hydroxybutanoic acid Synonym
- HABA Synonym
- 2-Hydroxy-γ-aminobutyric acid Synonym
- 4-Amino-2-hydroxybutyric acid Synonym
- γ-Amino-α-hydroxybutyric acid Synonym
- DL-4-Amino-2-hydroxybutanoic acid Synonym
- (RS)-2-Hydroxy-γ-aminobutyric acid Synonym
- DL-4-Amino-2-hydroxybutyric acid Synonym
- (RS)-2-Hydroxy-GABA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 119.12 g/mol | CAS Common Chemistry |
| 119.11999999999998 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)CCN | CAS Common Chemistry |
| InChI | InChI=1S/C4H9NO3/c5-2-1-3(6)4(7)8/h3,6H,1-2,5H2,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=IVUOMFWNDGNLBJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 191-192 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 4-Amino-2-hydroxybutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 83.55 Ų | RDKit |
| LogP | -1.2192999999999998 | RDKit |
| -1.2193 | RDKit | |
| Molar Refractivity | 27.313999999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 119.058243148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 119.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H9NO3.
