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molecular formula C16H22ClNO2 B584004 (S)-Propranolol-d7 Hydrochloride CAS No. 1346617-12-6

(S)-Propranolol-d7 Hydrochloride

Cat. No. B584004
M. Wt: 302.85
InChI Key: ZMRUPTIKESYGQW-HLRQKBRWSA-N
Attention: For research use only. Not for human or veterinary use.
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Patent
US07094831B2

Procedure details

40.0 g of N-pyrrolidone, 20.0 g of propranolol HCl and 20.0 g of polyvinylpyrrolidone with a K value of 90 are dissolved in 40.0 g of demineralized water. This solution is incorporated into 333.3 g of 30% strength polyvinyl acetate dispersion of the invention while stirring. A 200 μm knife is used to spread this mixture onto a 40 μm-thick polyester sheet, which is then dried at 60° C. The spreading process is repeated once more to increase the layer thickness. After covering the polymer layer with a siliconized released liner it is possible to punch out any desired shapes.
Name
N-pyrrolidone
Quantity
40 g
Type
reactant
Reaction Step One
Quantity
20 g
Type
reactant
Reaction Step One
[Compound]
Name
polyvinylpyrrolidone
Quantity
20 g
Type
reactant
Reaction Step One
[Compound]
Name
90
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Name
Quantity
40 g
Type
solvent
Reaction Step One
[Compound]
Name
polyvinyl acetate
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Two
[Compound]
Name
polyester
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Three

Identifiers

REACTION_CXSMILES
[N-]1C=CCC1=O.[CH3:7][CH:8]([NH:10][CH2:11][CH:12]([OH:25])[CH2:13][O:14][C:15]1[CH:16]=[CH:17][CH:18]=[C:19]2[CH:24]=[CH:23][CH:22]=[CH:21][C:20]=12)[CH3:9].Cl>O>[CH3:9][CH:8]([NH:10][CH2:11][CH:12]([OH:25])[CH2:13][O:14][C:15]1[CH:16]=[CH:17][CH:18]=[C:19]2[CH:24]=[CH:23][CH:22]=[CH:21][C:20]=12)[CH3:7] |f:1.2|

Inputs

Step One
Name
N-pyrrolidone
Quantity
40 g
Type
reactant
Smiles
[N-]1C(CC=C1)=O
Name
Quantity
20 g
Type
reactant
Smiles
CC(C)NCC(COC=1C=CC=C2C1C=CC=C2)O.Cl
Name
polyvinylpyrrolidone
Quantity
20 g
Type
reactant
Smiles
Name
90
Quantity
0 (± 1) mol
Type
reactant
Smiles
Name
Quantity
40 g
Type
solvent
Smiles
O
Step Two
Name
polyvinyl acetate
Quantity
0 (± 1) mol
Type
reactant
Smiles
Step Three
Name
polyester
Quantity
0 (± 1) mol
Type
reactant
Smiles

Conditions

Stirring
Type
CUSTOM
Details
while stirring
Rate
UNSPECIFIED
RPM
0
Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Workups

CUSTOM
Type
CUSTOM
Details
is then dried at 60° C
TEMPERATURE
Type
TEMPERATURE
Details
to increase the layer thickness

Outcomes

Product
Name
Type
Smiles
CC(C)NCC(COC=1C=CC=C2C1C=CC=C2)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
US07094831B2

Procedure details

40.0 g of N-pyrrolidone, 20.0 g of propranolol HCl and 20.0 g of polyvinylpyrrolidone with a K value of 90 are dissolved in 40.0 g of demineralized water. This solution is incorporated into 333.3 g of 30% strength polyvinyl acetate dispersion of the invention while stirring. A 200 μm knife is used to spread this mixture onto a 40 μm-thick polyester sheet, which is then dried at 60° C. The spreading process is repeated once more to increase the layer thickness. After covering the polymer layer with a siliconized released liner it is possible to punch out any desired shapes.
Name
N-pyrrolidone
Quantity
40 g
Type
reactant
Reaction Step One
Quantity
20 g
Type
reactant
Reaction Step One
[Compound]
Name
polyvinylpyrrolidone
Quantity
20 g
Type
reactant
Reaction Step One
[Compound]
Name
90
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Name
Quantity
40 g
Type
solvent
Reaction Step One
[Compound]
Name
polyvinyl acetate
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Two
[Compound]
Name
polyester
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Three

Identifiers

REACTION_CXSMILES
[N-]1C=CCC1=O.[CH3:7][CH:8]([NH:10][CH2:11][CH:12]([OH:25])[CH2:13][O:14][C:15]1[CH:16]=[CH:17][CH:18]=[C:19]2[CH:24]=[CH:23][CH:22]=[CH:21][C:20]=12)[CH3:9].Cl>O>[CH3:9][CH:8]([NH:10][CH2:11][CH:12]([OH:25])[CH2:13][O:14][C:15]1[CH:16]=[CH:17][CH:18]=[C:19]2[CH:24]=[CH:23][CH:22]=[CH:21][C:20]=12)[CH3:7] |f:1.2|

Inputs

Step One
Name
N-pyrrolidone
Quantity
40 g
Type
reactant
Smiles
[N-]1C(CC=C1)=O
Name
Quantity
20 g
Type
reactant
Smiles
CC(C)NCC(COC=1C=CC=C2C1C=CC=C2)O.Cl
Name
polyvinylpyrrolidone
Quantity
20 g
Type
reactant
Smiles
Name
90
Quantity
0 (± 1) mol
Type
reactant
Smiles
Name
Quantity
40 g
Type
solvent
Smiles
O
Step Two
Name
polyvinyl acetate
Quantity
0 (± 1) mol
Type
reactant
Smiles
Step Three
Name
polyester
Quantity
0 (± 1) mol
Type
reactant
Smiles

Conditions

Stirring
Type
CUSTOM
Details
while stirring
Rate
UNSPECIFIED
RPM
0
Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Workups

CUSTOM
Type
CUSTOM
Details
is then dried at 60° C
TEMPERATURE
Type
TEMPERATURE
Details
to increase the layer thickness

Outcomes

Product
Name
Type
Smiles
CC(C)NCC(COC=1C=CC=C2C1C=CC=C2)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
US07094831B2

Procedure details

40.0 g of N-pyrrolidone, 20.0 g of propranolol HCl and 20.0 g of polyvinylpyrrolidone with a K value of 90 are dissolved in 40.0 g of demineralized water. This solution is incorporated into 333.3 g of 30% strength polyvinyl acetate dispersion of the invention while stirring. A 200 μm knife is used to spread this mixture onto a 40 μm-thick polyester sheet, which is then dried at 60° C. The spreading process is repeated once more to increase the layer thickness. After covering the polymer layer with a siliconized released liner it is possible to punch out any desired shapes.
Name
N-pyrrolidone
Quantity
40 g
Type
reactant
Reaction Step One
Quantity
20 g
Type
reactant
Reaction Step One
[Compound]
Name
polyvinylpyrrolidone
Quantity
20 g
Type
reactant
Reaction Step One
[Compound]
Name
90
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Name
Quantity
40 g
Type
solvent
Reaction Step One
[Compound]
Name
polyvinyl acetate
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Two
[Compound]
Name
polyester
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Three

Identifiers

REACTION_CXSMILES
[N-]1C=CCC1=O.[CH3:7][CH:8]([NH:10][CH2:11][CH:12]([OH:25])[CH2:13][O:14][C:15]1[CH:16]=[CH:17][CH:18]=[C:19]2[CH:24]=[CH:23][CH:22]=[CH:21][C:20]=12)[CH3:9].Cl>O>[CH3:9][CH:8]([NH:10][CH2:11][CH:12]([OH:25])[CH2:13][O:14][C:15]1[CH:16]=[CH:17][CH:18]=[C:19]2[CH:24]=[CH:23][CH:22]=[CH:21][C:20]=12)[CH3:7] |f:1.2|

Inputs

Step One
Name
N-pyrrolidone
Quantity
40 g
Type
reactant
Smiles
[N-]1C(CC=C1)=O
Name
Quantity
20 g
Type
reactant
Smiles
CC(C)NCC(COC=1C=CC=C2C1C=CC=C2)O.Cl
Name
polyvinylpyrrolidone
Quantity
20 g
Type
reactant
Smiles
Name
90
Quantity
0 (± 1) mol
Type
reactant
Smiles
Name
Quantity
40 g
Type
solvent
Smiles
O
Step Two
Name
polyvinyl acetate
Quantity
0 (± 1) mol
Type
reactant
Smiles
Step Three
Name
polyester
Quantity
0 (± 1) mol
Type
reactant
Smiles

Conditions

Stirring
Type
CUSTOM
Details
while stirring
Rate
UNSPECIFIED
RPM
0
Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Workups

CUSTOM
Type
CUSTOM
Details
is then dried at 60° C
TEMPERATURE
Type
TEMPERATURE
Details
to increase the layer thickness

Outcomes

Product
Name
Type
Smiles
CC(C)NCC(COC=1C=CC=C2C1C=CC=C2)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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