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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
Names and Synonyms:
Fingolimod Hydrochloride
1,3-Propanediol, 2-amino-2-[2-(4-octylphenyl)ethyl]-, hydrochloride (1:1)
1,3-Propanediol, 2-amino-2-[2-(4-octylphenyl)ethyl]-, hydrochloride
FTY 720
Fingolimod hydrochloride
2-Amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol hydrochloride
Gilenya
Imusera
2-Amino-[2-(4-octylphenyl)ethyl]-1,3-propanediol hydrochloride
Identifiers:
SMILES:
CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1.Cl
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
Key Properties
Melting Point
107-108 °C
CAS Common Chemistry
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
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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 | 343.94 g/mol | CAS Common Chemistry |
| 343.939 g/mol | RDKit | |
| 343.227807008 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 100.18100000000005 | RDKit |
