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Molecule
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
Identifiers
CAS Registry Number
162359-55-9
SMILES
CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
InChI Key
KKGQTZUTZRNORY-UHFFFAOYSA-N
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
Names and Synonyms
- Fingolimod Synonym
- 1,3-Propanediol, 2-amino-2-[2-(4-octylphenyl)ethyl]- Synonym
- 2-Amino-2-[2-(4-octylphenyl)ethyl]-1,3-propandiol Synonym
- 2-Amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol Synonym
- 2-Amino-2-[2-(4-octylphenyl)ethyl]-1,3-propanediol Synonym
- Fingolimod Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 307.48 g/mol | CAS Common Chemistry |
| 307.478 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 |
| 3.2043 | RDKit | |
| Molar Refractivity | 92.93300000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6842 | RDKit |
| 0.68 | chempirical lib | |
| Exact Mass | 307.25112929600004 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.
External Resources
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MW = 307.48 g/mol. Edit any field — others recompute live.
