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Fingolimod
CAS: 162359-55-9 | C19H33NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
162359-55-9
Molecular Formula:
C19H33NO2
Molecular Mass:
307.48 g/mol
Names and Synonyms:
Fingolimod
1,3-Propanediol, 2-amino-2-[2-(4-octylphenyl)ethyl]-
2-Amino-2-[2-(4-octylphenyl)ethyl]-1,3-propandiol
2-Amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
2-Amino-2-[2-(4-octylphenyl)ethyl]-1,3-propanediol
Fingolimod
Identifiers:
SMILES:
CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
InChI:
InChI=1S/C19H33NO2/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
Key Properties
Melting Point
121-124 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 | 307.48 g/mol | CAS Common Chemistry |
| 307.478 g/mol | RDKit | |
| 307.25112929600004 g/mol | RDKit | |
| Canonical SMILES | OCC(N)(CO)CCC1=CC=C(C=C1)CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C19H33NO2/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 | CAS Common Chemistry |
| InChI Key | InChIKey=KKGQTZUTZRNORY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 121-124 °C | CAS Common Chemistry |
| Name | Fingolimod | CAS Common Chemistry |
| Heavy Atom Count | 22 | 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 | 3.204300000000001 | RDKit |
| Molar Refractivity | 92.93300000000005 | RDKit |
