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Molecule
Safinamide Mesylate
CAS: 202825-46-5 · C18H23FN2O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 202825-46-5
- Molecular Formula
- C18H23FN2O5S
- Molecular Mass
- 398.46 g/mol
Identifiers
CAS Registry Number
202825-46-5
SMILES
CS(=O)(=O)O.C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(=N)O
InChI Key
YKOCHIUQOBQIAC-YDALLXLXSA-N
InChI
InChI=1S/C17H19FN2O2.CH4O3S/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14;1-5(2,3)4/h2-9,12,20H,10-11H2,1H3,(H2,19,21);1H3,(H,2,3,4)/t12-;/m0./s1
Names and Synonyms
- Safinamide Mesylate Synonym
- Propanamide, 2-[[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]amino]-, (2S)-, methanesulfonate (1:1) Synonym
- Propanamide, 2-[[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]amino]-, (S)-, monomethanesulfonate Synonym
- Propanamide, 2-[[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]amino]-, (2S)-, monomethanesulfonate Synonym
- PNU 151774E Synonym
- NW 1015 Synonym
- Safinamide mesylate Synonym
- (S)-2-[[4-[(3-Fluorobenzyl)oxy]benzyl]amino]propanamide methanesulfonate Synonym
- Safinamide methanesulfonate Synonym
- EMD 1195686 mesylate Synonym
- Xadago Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 398.46 g/mol | CAS Common Chemistry |
| 398.456 g/mol | RDKit | |
| 398.449 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N)C(NCC1=CC=C(OCC=2C=CC=C(F)C2)C=C1)C.O=S(=O)(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H19FN2O2.CH4O3S/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14;1-5(2,3)4/h2-9,12,20H,10-11H2,1H3,(H2,19,21);1H3,(H,2,3,4)/t12-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YKOCHIUQOBQIAC-YDALLXLXSA-N | CAS Common Chemistry |
| Name | Safinamide mesylate | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 119.71000000000002 Ų | RDKit |
| 119.71 Ų | RDKit | |
| LogP | 2.9220699999999997 | RDKit |
| 2.9221 | RDKit | |
| Molar Refractivity | 101.30380000000007 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2778 | RDKit |
| 0.28 | chempirical lib | |
| Exact Mass | 398.131171056 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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.
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MW = 398.46 g/mol. Edit any field — others recompute live.
