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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
Names and Synonyms:
Pregabalin
Hexanoic acid, 3-(aminomethyl)-5-methyl-, (3S)-
Hexanoic acid, 3-(aminomethyl)-5-methyl-, (S)-
(3S)-3-(Aminomethyl)-5-methylhexanoic acid
PD 144723
CI 1008
Pregabalin
Lyrica
(S)-Pregabalin
(S)-(+)-3-(Aminomethyl)-5-methylhexanoic acid
(2S)-3-(Aminomethyl)-5-methylhexanoic acid
Gabanext 75
Pregalin 75
Neugaba 75
Maxgalin 75
Mahagaba-75
(S)-3-(Aminomethyl)-5-methylhexanoic acid
Identifiers:
SMILES:
CC(C)C[C@H](CN)CC(=O)O
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
Key Properties
Melting Point
195 °C (decomp) @ Solvent: Isopropanol
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 | 159.23 g/mol | CAS Common Chemistry |
| 159.229 g/mol | RDKit | |
| 159.125928784 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 |
| LogP | 1.0821 | RDKit |
| Molar Refractivity | 44.2522 | RDKit |
