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molecular formula C₂₇H₃₃D₆ClN₂O₄ B1140342 Verapamil-d6 Hydrochloride CAS No. 1185032-80-7

Verapamil-d6 Hydrochloride

Cat. No. B1140342
M. Wt: 497.1
InChI Key:
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Patent
US08920837B2

Procedure details

Weighed quantities of verapamil hydrochloride and Eudragit L100 were mixed in a blender. The mass was granulated using molten compritol. Granules of verapamil thus obtained were further blended using Kollidon SR and lactose, lubricated using magnesium stearate and compressed into tablets.
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Two

Identifiers

REACTION_CXSMILES
[CH3:1][CH:2]([C:4]([C:24]1[CH:25]=[CH:26][C:27]([O:32][CH3:33])=[C:28]([O:30][CH3:31])[CH:29]=1)([C:22]#[N:23])[CH2:5][CH2:6][CH2:7][N:8]([CH2:10][CH2:11][C:12]1[CH:13]=[CH:14][C:15]([O:20][CH3:21])=[C:16]([O:18][CH3:19])[CH:17]=1)[CH3:9])[CH3:3].Cl.CC(C(OC)=O)=C>>[CH3:3][CH:2]([C:4]([C:24]1[CH:25]=[CH:26][C:27]([O:32][CH3:33])=[C:28]([O:30][CH3:31])[CH:29]=1)([C:22]#[N:23])[CH2:5][CH2:6][CH2:7][N:8]([CH2:10][CH2:11][C:12]1[CH:13]=[CH:14][C:15]([O:20][CH3:21])=[C:16]([O:18][CH3:19])[CH:17]=1)[CH3:9])[CH3:1] |f:0.1|

Inputs

Step One
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
CC(C)C(CCCN(C)CCC=1C=CC(=C(C1)OC)OC)(C#N)C=2C=CC(=C(C2)OC)OC.Cl
Step Two
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
CC(=C)C(=O)OC

Conditions

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

Workups

ADDITION
Type
ADDITION
Details
were mixed in a blender

Outcomes

Product
Name
Type
product
Smiles
CC(C)C(CCCN(C)CCC=1C=CC(=C(C1)OC)OC)(C#N)C=2C=CC(=C(C2)OC)OC

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
US08920837B2

Procedure details

Weighed quantities of verapamil hydrochloride and Eudragit L100 were mixed in a blender. The mass was granulated using molten compritol. Granules of verapamil thus obtained were further blended using Kollidon SR and lactose, lubricated using magnesium stearate and compressed into tablets.
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Two

Identifiers

REACTION_CXSMILES
[CH3:1][CH:2]([C:4]([C:24]1[CH:25]=[CH:26][C:27]([O:32][CH3:33])=[C:28]([O:30][CH3:31])[CH:29]=1)([C:22]#[N:23])[CH2:5][CH2:6][CH2:7][N:8]([CH2:10][CH2:11][C:12]1[CH:13]=[CH:14][C:15]([O:20][CH3:21])=[C:16]([O:18][CH3:19])[CH:17]=1)[CH3:9])[CH3:3].Cl.CC(C(OC)=O)=C>>[CH3:3][CH:2]([C:4]([C:24]1[CH:25]=[CH:26][C:27]([O:32][CH3:33])=[C:28]([O:30][CH3:31])[CH:29]=1)([C:22]#[N:23])[CH2:5][CH2:6][CH2:7][N:8]([CH2:10][CH2:11][C:12]1[CH:13]=[CH:14][C:15]([O:20][CH3:21])=[C:16]([O:18][CH3:19])[CH:17]=1)[CH3:9])[CH3:1] |f:0.1|

Inputs

Step One
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
CC(C)C(CCCN(C)CCC=1C=CC(=C(C1)OC)OC)(C#N)C=2C=CC(=C(C2)OC)OC.Cl
Step Two
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
CC(=C)C(=O)OC

Conditions

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

Workups

ADDITION
Type
ADDITION
Details
were mixed in a blender

Outcomes

Product
Name
Type
product
Smiles
CC(C)C(CCCN(C)CCC=1C=CC(=C(C1)OC)OC)(C#N)C=2C=CC(=C(C2)OC)OC

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
US08920837B2

Procedure details

Weighed quantities of verapamil hydrochloride and Eudragit L100 were mixed in a blender. The mass was granulated using molten compritol. Granules of verapamil thus obtained were further blended using Kollidon SR and lactose, lubricated using magnesium stearate and compressed into tablets.
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Two

Identifiers

REACTION_CXSMILES
[CH3:1][CH:2]([C:4]([C:24]1[CH:25]=[CH:26][C:27]([O:32][CH3:33])=[C:28]([O:30][CH3:31])[CH:29]=1)([C:22]#[N:23])[CH2:5][CH2:6][CH2:7][N:8]([CH2:10][CH2:11][C:12]1[CH:13]=[CH:14][C:15]([O:20][CH3:21])=[C:16]([O:18][CH3:19])[CH:17]=1)[CH3:9])[CH3:3].Cl.CC(C(OC)=O)=C>>[CH3:3][CH:2]([C:4]([C:24]1[CH:25]=[CH:26][C:27]([O:32][CH3:33])=[C:28]([O:30][CH3:31])[CH:29]=1)([C:22]#[N:23])[CH2:5][CH2:6][CH2:7][N:8]([CH2:10][CH2:11][C:12]1[CH:13]=[CH:14][C:15]([O:20][CH3:21])=[C:16]([O:18][CH3:19])[CH:17]=1)[CH3:9])[CH3:1] |f:0.1|

Inputs

Step One
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
CC(C)C(CCCN(C)CCC=1C=CC(=C(C1)OC)OC)(C#N)C=2C=CC(=C(C2)OC)OC.Cl
Step Two
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
CC(=C)C(=O)OC

Conditions

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

Workups

ADDITION
Type
ADDITION
Details
were mixed in a blender

Outcomes

Product
Name
Type
product
Smiles
CC(C)C(CCCN(C)CCC=1C=CC(=C(C1)OC)OC)(C#N)C=2C=CC(=C(C2)OC)OC

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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