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Vigabatrin
CAS: 60643-86-9 | C6H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
60643-86-9
Molecular Formula:
C6H11NO2
Molecular Mass:
129.16 g/mol
Names and Synonyms:
Vigabatrin
5-Hexenoic acid, 4-amino-
5-Hexenoic acid, 4-amino-, (±)-
4-Amino-5-hexenoic acid
(±)-γ-Vinyl GABA
(±)-4-Amino-5-hexenoic acid
RMI 71754
γ-Vinyl-GABA
Vigabatrin
MDL 71754
γ-Vinyl-γ-aminobutyric acid
Sabril
GVG
CPP 109
gamma-Vinyl-GABA
Kigabeq
Identifiers:
SMILES:
C=CC(N)CCC(=O)O
InChI:
InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9)
Key Properties
Melting Point
209 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.16 g/mol | CAS Common Chemistry |
| 129.159 g/mol | RDKit | |
| 129.078978592 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC(N)C=C | CAS Common Chemistry |
| InChI | InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=PJDFLNIOAUIZSL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 209 °C | CAS Common Chemistry |
| Name | Vigabatrin | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| LogP | 0.36450000000000005 | RDKit |
| Molar Refractivity | 35.042199999999994 | RDKit |
