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molecular formula C19H30D4ClNO2 B602466 FTY720-d4 Hydrochloride CAS No. 1346604-90-7

FTY720-d4 Hydrochloride

Cat. No. B602466
M. Wt: 347.96
InChI Key:
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Patent
US05952316

Procedure details

2-Amino-2-[2-(4-octylphenyl)ethyl]-1,3-propanediol (7 g) was dissolved in ethanol (50 ml) and a 1 N hydrochloric acid/ether solution (50 ml) was added thereto. The solvent was distilled away and the resultant crystals were recrystallized from ethanol to give 4.2 g of the subject compound.
Quantity
7 g
Type
reactant
Reaction Step One
Quantity
50 mL
Type
solvent
Reaction Step One
Name
hydrochloric acid ether
Quantity
50 mL
Type
reactant
Reaction Step Two

Identifiers

REACTION_CXSMILES
[NH2:1][C:2]([CH2:7][CH2:8][C:9]1[CH:14]=[CH:13][C:12]([CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH3:22])=[CH:11][CH:10]=1)([CH2:5][OH:6])[CH2:3][OH:4].[ClH:23].CCOCC>C(O)C>[ClH:23].[NH2:1][C:2]([CH2:7][CH2:8][C:9]1[CH:14]=[CH:13][C:12]([CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH3:22])=[CH:11][CH:10]=1)([CH2:5][OH:6])[CH2:3][OH:4] |f:1.2,4.5|

Inputs

Step One
Name
Quantity
7 g
Type
reactant
Smiles
NC(CO)(CO)CCC1=CC=C(C=C1)CCCCCCCC
Name
Quantity
50 mL
Type
solvent
Smiles
C(C)O
Step Two
Name
hydrochloric acid ether
Quantity
50 mL
Type
reactant
Smiles
Cl.CCOCC

Conditions

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

Workups

DISTILLATION
Type
DISTILLATION
Details
The solvent was distilled away
CUSTOM
Type
CUSTOM
Details
the resultant crystals were recrystallized from ethanol

Outcomes

Product
Name
Type
product
Smiles
Cl.NC(CO)(CO)CCC1=CC=C(C=C1)CCCCCCCC
Measurements
Type Value Analysis
AMOUNT: MASS 4.2 g

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.
Patent
US05952316

Procedure details

2-Amino-2-[2-(4-octylphenyl)ethyl]-1,3-propanediol (7 g) was dissolved in ethanol (50 ml) and a 1 N hydrochloric acid/ether solution (50 ml) was added thereto. The solvent was distilled away and the resultant crystals were recrystallized from ethanol to give 4.2 g of the subject compound.
Quantity
7 g
Type
reactant
Reaction Step One
Quantity
50 mL
Type
solvent
Reaction Step One
Name
hydrochloric acid ether
Quantity
50 mL
Type
reactant
Reaction Step Two

Identifiers

REACTION_CXSMILES
[NH2:1][C:2]([CH2:7][CH2:8][C:9]1[CH:14]=[CH:13][C:12]([CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH3:22])=[CH:11][CH:10]=1)([CH2:5][OH:6])[CH2:3][OH:4].[ClH:23].CCOCC>C(O)C>[ClH:23].[NH2:1][C:2]([CH2:7][CH2:8][C:9]1[CH:14]=[CH:13][C:12]([CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH3:22])=[CH:11][CH:10]=1)([CH2:5][OH:6])[CH2:3][OH:4] |f:1.2,4.5|

Inputs

Step One
Name
Quantity
7 g
Type
reactant
Smiles
NC(CO)(CO)CCC1=CC=C(C=C1)CCCCCCCC
Name
Quantity
50 mL
Type
solvent
Smiles
C(C)O
Step Two
Name
hydrochloric acid ether
Quantity
50 mL
Type
reactant
Smiles
Cl.CCOCC

Conditions

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

Workups

DISTILLATION
Type
DISTILLATION
Details
The solvent was distilled away
CUSTOM
Type
CUSTOM
Details
the resultant crystals were recrystallized from ethanol

Outcomes

Product
Name
Type
product
Smiles
Cl.NC(CO)(CO)CCC1=CC=C(C=C1)CCCCCCCC
Measurements
Type Value Analysis
AMOUNT: MASS 4.2 g

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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