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Gabapentin
CAS: 60142-96-3 | C9H17NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
60142-96-3
Molecular Formula:
C9H17NO2
Molecular Mass:
171.24 g/mol
Names and Synonyms:
Gabapentin
Cyclohexaneacetic acid, 1-(aminomethyl)-
1-(Aminomethyl)cyclohexaneacetic acid
Gabapentin
CI 945
Go 3450
GOE 2450
Neurontin
GOE 3450
Gabapen
Bexal
Gabamox
Generis
2-[1-(Aminomethyl)cyclohexyl]acetic acid
Conventin
Neuronyin
Neuril
Convalis
Gabarone
Gralise
Nupentin
Fanatrex
Sigma G 154
(1-Aminomethyl-cyclohexyl)-acetic acid
Identifiers:
SMILES:
NCC1(CC(=O)O)CCCCC1
InChI:
InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)
Key Properties
Melting Point
162-166 °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 | 171.24 g/mol | CAS Common Chemistry |
| 171.23999999999992 g/mol | RDKit | |
| 171.125928784 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1(CN)CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=UGJMXCAKCUNAIE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 162-166 °C | CAS Common Chemistry |
| Name | Gabapentin | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| LogP | 1.3702999999999994 | RDKit |
| Molar Refractivity | 46.82520000000003 | RDKit |
