Fingolimod
货号 B1672674
分子量: 307.5 g/mol
InChI 键: KKGQTZUTZRNORY-UHFFFAOYSA-N
注意: 仅供研究使用。不适用于人类或兽医用途。
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.
Identifiers
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REACTION_CXSMILES
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[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|
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Inputs
Step One
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Name
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Quantity
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0 (± 1) mol
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Type
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reactant
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Smiles
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CCCCCCCCC=1C=CC(=CC1)CCC(CO)(CO)N
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Name
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Quantity
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0 (± 1) mol
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Type
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solvent
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Smiles
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C(C)O
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Step Two
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Name
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Quantity
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0 (± 1) mol
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Type
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reactant
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Smiles
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Cl
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Conditions
Other
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Conditions are dynamic
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1
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Details
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See reaction.notes.procedure_details.
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Workups
TEMPERATURE
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Type
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TEMPERATURE
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Details
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cooling the reaction mixture to 0° C. to 5° C.
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CUSTOM
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Type
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CUSTOM
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Details
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to obtain a suspension
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TEMPERATURE
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Type
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TEMPERATURE
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Details
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maintaining the suspension at the same temperature for 1 to 3 hours
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Duration
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2 (± 1) h
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FILTRATION
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Type
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FILTRATION
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Details
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filtering the obtain solid
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WASH
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Type
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WASH
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Details
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washing with an ether solvent
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CUSTOM
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Type
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CUSTOM
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Details
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optionally drying the product
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CUSTOM
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Type
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CUSTOM
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Details
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obtained
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Outcomes
Product
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Name
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Type
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product
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Smiles
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CCCCCCCCC=1C=CC(=CC1)CCC(CO)(CO)N.Cl
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Source
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Source
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Open Reaction Database (ORD) |
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Description
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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. |
