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Molecule
Vigabatrin
CAS: 60643-86-9 · C6H11NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 60643-86-9
- Molecular Formula
- C6H11NO2
- Molecular Mass
- 129.16 g/mol
Identifiers
CAS Registry Number
60643-86-9
SMILES
C=CC(N)CCC(=O)O
InChI Key
PJDFLNIOAUIZSL-UHFFFAOYSA-N
InChI
InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9)
Names and Synonyms
- Vigabatrin Common Name
- 5-Hexenoic acid, 4-amino- Synonym
- 5-Hexenoic acid, 4-amino-, (±)- Synonym
- 4-Amino-5-hexenoic acid Synonym
- (±)-γ-Vinyl GABA Synonym
- (±)-4-Amino-5-hexenoic acid Synonym
- RMI 71754 Synonym
- γ-Vinyl-GABA Synonym
- Vigabatrin Synonym
- MDL 71754 Synonym
- γ-Vinyl-γ-aminobutyric acid Synonym
- Sabril Synonym
- GVG Synonym
- CPP 109 Synonym
- gamma-Vinyl-GABA Synonym
- Kigabeq Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.16 g/mol | CAS Common Chemistry |
| 129.159 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 |
| 63.32 Ų | RDKit | |
| LogP | 0.36450000000000005 | RDKit |
| 0.3645 | RDKit | |
| Molar Refractivity | 35.042199999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 129.078978592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 129.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11NO2.
