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Retigabine
CAS: 150812-12-7 | C16H18FN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
150812-12-7
Molecular Formula:
C16H18FN3O2
Molecular Mass:
303.34 g/mol
Names and Synonyms:
Retigabine
Carbamic acid, N-[2-amino-4-[[(4-fluorophenyl)methyl]amino]phenyl]-, ethyl ester
Carbamic acid, [2-amino-4-[[(4-fluorophenyl)methyl]amino]phenyl]-, ethyl ester
Ethyl [2-amino-4-[[(4-fluorophenyl)methyl]amino]phenyl]carbamate
D 23129
Retigabine
Ezogabine
WAY 143841
GW 582892X
GKE 841
Trobalt
Potiga
[2-Amino-4-(4-fluoro-benzylamino)-phenyl]-carbamic acid ethyl ester
Identifiers:
SMILES:
CCOC(O)=Nc1ccc(NCc2ccc(F)cc2)cc1N
InChI:
InChI=1S/C16H18FN3O2/c1-2-22-16(21)20-15-8-7-13(9-14(15)18)19-10-11-3-5-12(17)6-4-11/h3-9,19H,2,10,18H2,1H3,(H,20,21)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 303.34 g/mol | CAS Common Chemistry |
| 303.33700000000005 g/mol | RDKit | |
| 303.138305036 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)NC1=CC=C(C=C1N)NCC2=CC=C(F)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H18FN3O2/c1-2-22-16(21)20-15-8-7-13(9-14(15)18)19-10-11-3-5-12(17)6-4-11/h3-9,19H,2,10,18H2,1H3,(H,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=PCOBBVZJEWWZFR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Retigabine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 79.87 Ų | RDKit |
| LogP | 3.602000000000001 | RDKit |
| Molar Refractivity | 85.93090000000004 | RDKit |
