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molecular formula C23H27FN4O2 B2424515 Risperidone-D5 CAS No. 1225444-63-2

Risperidone-D5

Cat. No. B2424515
M. Wt: 415.524
InChI Key: RAPZEAPATHNIPO-SGEUAGPISA-N
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Patent
US06803055B2

Procedure details

A mixture of 5.3 parts of 3-(2-chloromethyl)-6,7,8-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one monohydrochloride, 4.4 parts of 6-fluoro-3-(4-piperidinyl)-1,2-benzisoxazole, 8 parts of sodium carbonate, 0.1 part of potassium iodide, and 90 parts of DMF is stirred overnight at 80°-90° C. After cooling, the reaction mixture is poured into water. The product is filtered off and crystallized from a mixture of DMF and 2-propanol. The product is filtered off and dried, yielding 3.8 parts (46%) of 3-[2-[4(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one; mp. 170.0° C.
[Compound]
Name
3-(2-chloromethyl)-6,7,8-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one monohydrochloride
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Name
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Name
Quantity
0 (± 1) mol
Type
solvent
Reaction Step Two

Identifiers

REACTION_CXSMILES
[F:1][C:2]1[CH:16]=[CH:15][C:5]2[C:6]([CH:9]3[CH2:14][CH2:13][NH:12][CH2:11][CH2:10]3)=[N:7][O:8][C:4]=2[CH:3]=1.C(=O)([O-])[O-].[Na+].[Na+].[I-].[K+].[CH3:25][N:26]([CH:28]=[O:29])[CH3:27]>O>[F:1][C:2]1[CH:16]=[CH:15][C:5]2[C:6]([CH:9]3[CH2:10][CH2:11][N:12]([CH2:3][CH2:4][C:5]4[C:28](=[O:29])[N:26]5[CH2:27][CH2:15][CH2:16][CH2:2][C:25]5=[N:7][C:6]=4[CH3:9])[CH2:13][CH2:14]3)=[N:7][O:8][C:4]=2[CH:3]=1 |f:1.2.3,4.5|

Inputs

Step One
Name
3-(2-chloromethyl)-6,7,8-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one monohydrochloride
Quantity
0 (± 1) mol
Type
reactant
Smiles
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
FC1=CC2=C(C(=NO2)C2CCNCC2)C=C1
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
C([O-])([O-])=O.[Na+].[Na+]
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
[I-].[K+]
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
CN(C)C=O
Step Two
Name
Quantity
0 (± 1) mol
Type
solvent
Smiles
O

Conditions

Stirring
Type
CUSTOM
Details
is stirred overnight at 80°-90° C
Rate
UNSPECIFIED
RPM
0
Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Workups

TEMPERATURE
Type
TEMPERATURE
Details
After cooling
FILTRATION
Type
FILTRATION
Details
The product is filtered off
CUSTOM
Type
CUSTOM
Details
crystallized from a mixture of DMF and 2-propanol
FILTRATION
Type
FILTRATION
Details
The product is filtered off
CUSTOM
Type
CUSTOM
Details
dried

Outcomes

Product
Details
Reaction Time
8 (± 8) h
Name
Type
product
Smiles
FC1=CC2=C(C(=NO2)C2CCN(CC2)CCC2=C(N=C3N(C2=O)CCCC3)C)C=C1
Measurements
Type Value Analysis
YIELD: PERCENTYIELD 46%

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
US06803055B2

Procedure details

A mixture of 5.3 parts of 3-(2-chloromethyl)-6,7,8-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one monohydrochloride, 4.4 parts of 6-fluoro-3-(4-piperidinyl)-1,2-benzisoxazole, 8 parts of sodium carbonate, 0.1 part of potassium iodide, and 90 parts of DMF is stirred overnight at 80°-90° C. After cooling, the reaction mixture is poured into water. The product is filtered off and crystallized from a mixture of DMF and 2-propanol. The product is filtered off and dried, yielding 3.8 parts (46%) of 3-[2-[4(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one; mp. 170.0° C.
[Compound]
Name
3-(2-chloromethyl)-6,7,8-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one monohydrochloride
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Name
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Name
Quantity
0 (± 1) mol
Type
solvent
Reaction Step Two

Identifiers

REACTION_CXSMILES
[F:1][C:2]1[CH:16]=[CH:15][C:5]2[C:6]([CH:9]3[CH2:14][CH2:13][NH:12][CH2:11][CH2:10]3)=[N:7][O:8][C:4]=2[CH:3]=1.C(=O)([O-])[O-].[Na+].[Na+].[I-].[K+].[CH3:25][N:26]([CH:28]=[O:29])[CH3:27]>O>[F:1][C:2]1[CH:16]=[CH:15][C:5]2[C:6]([CH:9]3[CH2:10][CH2:11][N:12]([CH2:3][CH2:4][C:5]4[C:28](=[O:29])[N:26]5[CH2:27][CH2:15][CH2:16][CH2:2][C:25]5=[N:7][C:6]=4[CH3:9])[CH2:13][CH2:14]3)=[N:7][O:8][C:4]=2[CH:3]=1 |f:1.2.3,4.5|

Inputs

Step One
Name
3-(2-chloromethyl)-6,7,8-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one monohydrochloride
Quantity
0 (± 1) mol
Type
reactant
Smiles
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
FC1=CC2=C(C(=NO2)C2CCNCC2)C=C1
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
C([O-])([O-])=O.[Na+].[Na+]
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
[I-].[K+]
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
CN(C)C=O
Step Two
Name
Quantity
0 (± 1) mol
Type
solvent
Smiles
O

Conditions

Stirring
Type
CUSTOM
Details
is stirred overnight at 80°-90° C
Rate
UNSPECIFIED
RPM
0
Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Workups

TEMPERATURE
Type
TEMPERATURE
Details
After cooling
FILTRATION
Type
FILTRATION
Details
The product is filtered off
CUSTOM
Type
CUSTOM
Details
crystallized from a mixture of DMF and 2-propanol
FILTRATION
Type
FILTRATION
Details
The product is filtered off
CUSTOM
Type
CUSTOM
Details
dried

Outcomes

Product
Details
Reaction Time
8 (± 8) h
Name
Type
product
Smiles
FC1=CC2=C(C(=NO2)C2CCN(CC2)CCC2=C(N=C3N(C2=O)CCCC3)C)C=C1
Measurements
Type Value Analysis
YIELD: PERCENTYIELD 46%

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
US06803055B2

Procedure details

A mixture of 5.3 parts of 3-(2-chloromethyl)-6,7,8-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one monohydrochloride, 4.4 parts of 6-fluoro-3-(4-piperidinyl)-1,2-benzisoxazole, 8 parts of sodium carbonate, 0.1 part of potassium iodide, and 90 parts of DMF is stirred overnight at 80°-90° C. After cooling, the reaction mixture is poured into water. The product is filtered off and crystallized from a mixture of DMF and 2-propanol. The product is filtered off and dried, yielding 3.8 parts (46%) of 3-[2-[4(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one; mp. 170.0° C.
[Compound]
Name
3-(2-chloromethyl)-6,7,8-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one monohydrochloride
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Name
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Name
Quantity
0 (± 1) mol
Type
solvent
Reaction Step Two

Identifiers

REACTION_CXSMILES
[F:1][C:2]1[CH:16]=[CH:15][C:5]2[C:6]([CH:9]3[CH2:14][CH2:13][NH:12][CH2:11][CH2:10]3)=[N:7][O:8][C:4]=2[CH:3]=1.C(=O)([O-])[O-].[Na+].[Na+].[I-].[K+].[CH3:25][N:26]([CH:28]=[O:29])[CH3:27]>O>[F:1][C:2]1[CH:16]=[CH:15][C:5]2[C:6]([CH:9]3[CH2:10][CH2:11][N:12]([CH2:3][CH2:4][C:5]4[C:28](=[O:29])[N:26]5[CH2:27][CH2:15][CH2:16][CH2:2][C:25]5=[N:7][C:6]=4[CH3:9])[CH2:13][CH2:14]3)=[N:7][O:8][C:4]=2[CH:3]=1 |f:1.2.3,4.5|

Inputs

Step One
Name
3-(2-chloromethyl)-6,7,8-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one monohydrochloride
Quantity
0 (± 1) mol
Type
reactant
Smiles
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
FC1=CC2=C(C(=NO2)C2CCNCC2)C=C1
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
C([O-])([O-])=O.[Na+].[Na+]
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
[I-].[K+]
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
CN(C)C=O
Step Two
Name
Quantity
0 (± 1) mol
Type
solvent
Smiles
O

Conditions

Stirring
Type
CUSTOM
Details
is stirred overnight at 80°-90° C
Rate
UNSPECIFIED
RPM
0
Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Workups

TEMPERATURE
Type
TEMPERATURE
Details
After cooling
FILTRATION
Type
FILTRATION
Details
The product is filtered off
CUSTOM
Type
CUSTOM
Details
crystallized from a mixture of DMF and 2-propanol
FILTRATION
Type
FILTRATION
Details
The product is filtered off
CUSTOM
Type
CUSTOM
Details
dried

Outcomes

Product
Details
Reaction Time
8 (± 8) h
Name
Type
product
Smiles
FC1=CC2=C(C(=NO2)C2CCN(CC2)CCC2=C(N=C3N(C2=O)CCCC3)C)C=C1
Measurements
Type Value Analysis
YIELD: PERCENTYIELD 46%

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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