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Molecule
Pregabalin
CAS: 148553-50-8 · C8H17NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 148553-50-8
- Molecular Formula
- C8H17NO2
- Molecular Mass
- 159.23 g/mol
Identifiers
CAS Registry Number
148553-50-8
SMILES
CC(C)C[C@H](CN)CC(=O)O
InChI Key
AYXYPKUFHZROOJ-ZETCQYMHSA-N
InChI
InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1
Names and Synonyms
- Pregabalin Common Name
- Hexanoic acid, 3-(aminomethyl)-5-methyl-, (3S)- Synonym
- Hexanoic acid, 3-(aminomethyl)-5-methyl-, (S)- Synonym
- (3S)-3-(Aminomethyl)-5-methylhexanoic acid Synonym
- PD 144723 Synonym
- CI 1008 Synonym
- Pregabalin Synonym
- Lyrica Synonym
- (S)-Pregabalin Synonym
- (S)-(+)-3-(Aminomethyl)-5-methylhexanoic acid Synonym
- (2S)-3-(Aminomethyl)-5-methylhexanoic acid Synonym
- Gabanext 75 Synonym
- Pregalin 75 Synonym
- Neugaba 75 Synonym
- Maxgalin 75 Synonym
- Mahagaba-75 Synonym
- (S)-3-(Aminomethyl)-5-methylhexanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 159.23 g/mol | CAS Common Chemistry |
| 159.229 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(CN)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AYXYPKUFHZROOJ-ZETCQYMHSA-N | CAS Common Chemistry |
| Melting Point | 195 °C (decomp) @ Solvent: Isopropanol | CAS Common Chemistry |
| Name | Pregabalin | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 1.0821 | RDKit |
| Molar Refractivity | 44.2522 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 159.125928784 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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 = 159.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H17NO2.
