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molecular formula C19H33NO2 B1672674 Fingolimod CAS No. 162359-55-9

Fingolimod

Cat. No. B1672674
M. Wt: 307.5 g/mol
InChI Key: KKGQTZUTZRNORY-UHFFFAOYSA-N
Attention: For research use only. Not for human or veterinary use.
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Patent
US09216943B2

Procedure details

In an embodiment, fingolimod hydrochloride may be obtained by dissolving fingolimod of step b) in ethanol, cooling the reaction mixture to 0° C. to 5° C., adding ethanolic hydrochloride solution drop wise over a period of 10 to 30 minutes at the same temperature to obtain a suspension, maintaining the suspension at the same temperature for 1 to 3 hours, filtering the obtain solid, washing with an ether solvent and optionally drying the product obtained to give fingolimod hydrochloride.
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Quantity
0 (± 1) mol
Type
solvent
Reaction Step One
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Two

Identifiers

REACTION_CXSMILES
[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][C:9]1[CH:10]=[CH:11][C:12]([CH2:15][CH2:16][C:17]([NH2:22])([CH2:20][OH:21])[CH2:18][OH:19])=[CH:13][CH:14]=1.[ClH:23]>C(O)C>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][C:9]1[CH:14]=[CH:13][C:12]([CH2:15][CH2:16][C:17]([NH2:22])([CH2:18][OH:19])[CH2:20][OH:21])=[CH:11][CH:10]=1.[ClH:23] |f:3.4|

Inputs

Step One
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
CCCCCCCCC=1C=CC(=CC1)CCC(CO)(CO)N
Name
Quantity
0 (± 1) mol
Type
solvent
Smiles
C(C)O
Step Two
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
Cl

Conditions

Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Workups

TEMPERATURE
Type
TEMPERATURE
Details
cooling the reaction mixture to 0° C. to 5° C.
CUSTOM
Type
CUSTOM
Details
to obtain a suspension
TEMPERATURE
Type
TEMPERATURE
Details
maintaining the suspension at the same temperature for 1 to 3 hours
Duration
2 (± 1) h
FILTRATION
Type
FILTRATION
Details
filtering the obtain solid
WASH
Type
WASH
Details
washing with an ether solvent
CUSTOM
Type
CUSTOM
Details
optionally drying the product
CUSTOM
Type
CUSTOM
Details
obtained

Outcomes

Product
Name
Type
product
Smiles
CCCCCCCCC=1C=CC(=CC1)CCC(CO)(CO)N.Cl

Source

Source
Open Reaction Database (ORD)
Description
The Open Reaction Database (ORD) is an open-access schema and infrastructure for structuring and sharing organic reaction data, including a centralized data repository. The ORD schema supports conventional and emerging technologies, from benchtop reactions to automated high-throughput experiments and flow chemistry. Our vision is that a consistent data representation and infrastructure to support data sharing will enable downstream applications that will greatly improve the state of the art with respect to computer-aided synthesis planning, reaction prediction, and other predictive chemistry tasks.
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