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molecular formula C18H31NO4 B011590 r-(+)-bisoprolol CAS No. 111051-40-2

r-(+)-bisoprolol

Cat. No. B011590
M. Wt: 325.4 g/mol
InChI Key: VHYCDWMUTMEGQY-QGZVFWFLSA-N
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Patent
US06733789B1

Procedure details

A solution of bisoprolol was prepared as follows. To 529.2 g of purified water were added 180 g of bisoprolol fumarate 2:1. The mixture was stirred for 10 minutes to dissolve the drug. 10.8 g of talc USP (Whitaker, Clark and Daniels Inc., South Plainfield, N.J., USA) were added to the solution and the mixture was stirred for 20 minutes.
[Compound]
Name
talc
Quantity
10.8 g
Type
reactant
Reaction Step One
Quantity
180 g
Type
reactant
Reaction Step Two
Name
Quantity
529.2 g
Type
solvent
Reaction Step Two

Identifiers

REACTION_CXSMILES
[CH3:1][CH:2]([NH:4][CH2:5][CH:6]([OH:23])[CH2:7][O:8][C:9]1[CH:10]=[CH:11][C:12]([CH2:15][O:16][CH2:17][CH2:18][O:19][CH:20]([CH3:22])[CH3:21])=[CH:13][CH:14]=1)[CH3:3].C(/C(O)=O)=C\C(O)=O>O>[CH3:3][CH:2]([NH:4][CH2:5][CH:6]([OH:23])[CH2:7][O:8][C:9]1[CH:10]=[CH:11][C:12]([CH2:15][O:16][CH2:17][CH2:18][O:19][CH:20]([CH3:22])[CH3:21])=[CH:13][CH:14]=1)[CH3:1] |f:0.1|

Inputs

Step One
Name
talc
Quantity
10.8 g
Type
reactant
Smiles
Step Two
Name
Quantity
180 g
Type
reactant
Smiles
CC(C)NCC(COC=1C=CC(=CC1)COCCOC(C)C)O.C(=C/C(=O)O)\C(=O)O
Name
Quantity
529.2 g
Type
solvent
Smiles
O

Conditions

Stirring
Type
CUSTOM
Details
The mixture was stirred for 10 minutes
Rate
UNSPECIFIED
RPM
0
Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Workups

DISSOLUTION
Type
DISSOLUTION
Details
to dissolve the drug
STIRRING
Type
STIRRING
Details
the mixture was stirred for 20 minutes
Duration
20 min

Outcomes

Product
Details
Reaction Time
10 min
Name
Type
product
Smiles
CC(C)NCC(COC=1C=CC(=CC1)COCCOC(C)C)O

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
US06733789B1

Procedure details

A solution of bisoprolol was prepared as follows. To 529.2 g of purified water were added 180 g of bisoprolol fumarate 2:1. The mixture was stirred for 10 minutes to dissolve the drug. 10.8 g of talc USP (Whitaker, Clark and Daniels Inc., South Plainfield, N.J., USA) were added to the solution and the mixture was stirred for 20 minutes.
[Compound]
Name
talc
Quantity
10.8 g
Type
reactant
Reaction Step One
Quantity
180 g
Type
reactant
Reaction Step Two
Name
Quantity
529.2 g
Type
solvent
Reaction Step Two

Identifiers

REACTION_CXSMILES
[CH3:1][CH:2]([NH:4][CH2:5][CH:6]([OH:23])[CH2:7][O:8][C:9]1[CH:10]=[CH:11][C:12]([CH2:15][O:16][CH2:17][CH2:18][O:19][CH:20]([CH3:22])[CH3:21])=[CH:13][CH:14]=1)[CH3:3].C(/C(O)=O)=C\C(O)=O>O>[CH3:3][CH:2]([NH:4][CH2:5][CH:6]([OH:23])[CH2:7][O:8][C:9]1[CH:10]=[CH:11][C:12]([CH2:15][O:16][CH2:17][CH2:18][O:19][CH:20]([CH3:22])[CH3:21])=[CH:13][CH:14]=1)[CH3:1] |f:0.1|

Inputs

Step One
Name
talc
Quantity
10.8 g
Type
reactant
Smiles
Step Two
Name
Quantity
180 g
Type
reactant
Smiles
CC(C)NCC(COC=1C=CC(=CC1)COCCOC(C)C)O.C(=C/C(=O)O)\C(=O)O
Name
Quantity
529.2 g
Type
solvent
Smiles
O

Conditions

Stirring
Type
CUSTOM
Details
The mixture was stirred for 10 minutes
Rate
UNSPECIFIED
RPM
0
Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Workups

DISSOLUTION
Type
DISSOLUTION
Details
to dissolve the drug
STIRRING
Type
STIRRING
Details
the mixture was stirred for 20 minutes
Duration
20 min

Outcomes

Product
Details
Reaction Time
10 min
Name
Type
product
Smiles
CC(C)NCC(COC=1C=CC(=CC1)COCCOC(C)C)O

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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