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Molecule
Fingolimod Hydrochloride
CAS: 162359-56-0 · C19H34ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 162359-56-0
- Molecular Formula
- C19H34ClNO2
- Molecular Mass
- 343.94 g/mol
Identifiers
CAS Registry Number
162359-56-0
SMILES
CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1.Cl
InChI Key
SWZTYAVBMYWFGS-UHFFFAOYSA-N
InChI
InChI=1S/C19H33NO2.ClH/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22;/h9-12,21-22H,2-8,13-16,20H2,1H3;1H
Names and Synonyms
- Fingolimod Hydrochloride Synonym
- 1,3-Propanediol, 2-amino-2-[2-(4-octylphenyl)ethyl]-, hydrochloride (1:1) Synonym
- 1,3-Propanediol, 2-amino-2-[2-(4-octylphenyl)ethyl]-, hydrochloride Synonym
- FTY 720 Synonym
- Fingolimod hydrochloride Synonym
- 2-Amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol hydrochloride Synonym
- Gilenya Synonym
- Imusera Synonym
- 2-Amino-[2-(4-octylphenyl)ethyl]-1,3-propanediol hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 343.94 g/mol | CAS Common Chemistry |
| 343.939 g/mol | RDKit | |
| 343.936 g/mol | chempirical lib | |
| Canonical SMILES | Cl.OCC(N)(CO)CCC1=CC=C(C=C1)CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C19H33NO2.ClH/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22;/h9-12,21-22H,2-8,13-16,20H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=SWZTYAVBMYWFGS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 107-108 °C | CAS Common Chemistry |
| Name | Fingolimod hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.48 Ų | RDKit |
| LogP | 3.6261000000000023 | RDKit |
| 3.6261 | RDKit | |
| Molar Refractivity | 100.18100000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6842 | RDKit |
| 0.68 | chempirical lib | |
| Exact Mass | 343.227807008 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 343.94 g/mol. Edit any field — others recompute live.
