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Retigabine Dihydrochloride
CAS: 150812-13-8 | C16H20Cl2FN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
150812-13-8
Molecular Formula:
C16H20Cl2FN3O2
Molecular Mass:
376.26 g/mol
Names and Synonyms:
Retigabine Dihydrochloride
Carbamic acid, N-[2-amino-4-[[(4-fluorophenyl)methyl]amino]phenyl]-, ethyl ester, hydrochloride (1:2)
Carbamic acid, [2-amino-4-[[(4-fluorophenyl)methyl]amino]phenyl]-, ethyl ester, dihydrochloride
Ethyl [2-amino-4-[[(4-fluorophenyl)methyl]amino]phenyl]carbamate dihydrochloride
D 20443
Retigabine dihydrochloride
Identifiers:
SMILES:
CCOC(O)=Nc1ccc(NCc2ccc(F)cc2)cc1N.Cl.Cl
InChI:
InChI=1S/C16H18FN3O2.2ClH/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);2*1H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 376.26 g/mol | CAS Common Chemistry |
| 376.25900000000007 g/mol | RDKit | |
| 375.09166046 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OCC)NC1=CC=C(C=C1N)NCC2=CC=C(F)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H18FN3O2.2ClH/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);2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=WSGFOWNASITQHJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Retigabine dihydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 24 | 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 | 4.445600000000003 | RDKit |
| Molar Refractivity | 100.42690000000002 | RDKit |
