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Safinamide
CAS: 133865-89-1 | C17H19FN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
133865-89-1
Molecular Formula:
C17H19FN2O2
Molecular Mass:
302.35 g/mol
Names and Synonyms:
Safinamide
Propanamide, 2-[[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]amino]-, (2S)-
Propanamide, 2-[[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]amino]-, (S)-
(2S)-2-[[[4-[(3-Fluorophenyl)methoxy]phenyl]methyl]amino]propanamide
FCE 26743
Safinamide
(S)-2-[[4-[(3-Fluorobenzyl)oxy]benzyl]amino]propanamide
EMD 1195686
(2S)-2-[[4-[(3-Fluorophenyl)methoxy]phenyl]methylamino]propanamide
(S)-2-[[[4-[(3-Fluorophenyl)methoxy]phenyl]methyl]amino]propanamide
Identifiers:
SMILES:
C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(=N)O
InChI:
InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1
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
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120
100
80
60
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 302.35 g/mol | CAS Common Chemistry |
| 302.349 g/mol | RDKit | |
| 302.143056068 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C(NCC1=CC=C(OCC=2C=CC=C(F)C2)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NEMGRZFTLSKBAP-LBPRGKRZSA-N | CAS Common Chemistry |
| Name | Safinamide | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 65.34 Ų | RDKit |
| LogP | 3.418070000000001 | RDKit |
| Molar Refractivity | 83.83120000000004 | RDKit |
