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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 Weight:
129.159 g/mol
Names and Synonyms:
Vigabatrin
Kigabeq
gamma-Vinyl-GABA
CPP 109
GVG
Sabril
γ-Vinyl-γ-aminobutyric acid
MDL 71754
Vigabatrin
γ-Vinyl-GABA
RMI 71754
(±)-4-Amino-5-hexenoic acid
(±)-γ-Vinyl GABA
4-Amino-5-hexenoic acid
5-Hexenoic acid, 4-amino-, (±)-
5-Hexenoic acid, 4-amino-
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)
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 | 129.16 g/mol | Legacy Database |
cas-canonical-smile | O=C(O)CCC(N)C=C None | Legacy Database |
cas-inchi | InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9) None | Legacy Database |
cas-inchi-key | InChIKey=PJDFLNIOAUIZSL-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 209 °C None | Legacy Database |
cas-name | Vigabatrin None | Legacy Database |
LogP | 0.36450000000000005 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 129.159 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 129.078978592 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 9 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 2 count | RDKit |
Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 4 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 0 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 35.042199999999994 | RDKit |