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molecular formula C16H21NO2 B1210282 Dexpropranolol CAS No. 5051-22-9

Dexpropranolol

Cat. No. B1210282
M. Wt: 259.34 g/mol
InChI Key: AQHHHDLHHXJYJD-CQSZACIVSA-N
Attention: For research use only. Not for human or veterinary use.
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Patent
US04767784

Procedure details

2.55 ml of (1-methylethyl)amine (0.0297 mol) are mixed with 1.25 ml of H2O and the mixture is then stirred with 5 g of 1-(1-naphthyloxy)-2,3-epoxypropane (0.0249 mol) and reacted at room temperature for 23 hours.
Quantity
2.55 mL
Type
reactant
Reaction Step One
Name
Quantity
1.25 mL
Type
solvent
Reaction Step One
Quantity
5 g
Type
reactant
Reaction Step Two

Identifiers

REACTION_CXSMILES
[CH3:1][CH:2]([NH2:4])[CH3:3].[C:5]1([O:15][CH2:16][CH:17]2[O:19][CH2:18]2)[C:14]2[C:9](=[CH:10][CH:11]=[CH:12][CH:13]=2)[CH:8]=[CH:7][CH:6]=1>O>[CH3:1][CH:2]([NH:4][CH2:18][CH:17]([OH:19])[CH2:16][O:15][C:5]1[C:14]2[C:9](=[CH:10][CH:11]=[CH:12][CH:13]=2)[CH:8]=[CH:7][CH:6]=1)[CH3:3]

Inputs

Step One
Name
Quantity
2.55 mL
Type
reactant
Smiles
CC(C)N
Name
Quantity
1.25 mL
Type
solvent
Smiles
O
Step Two
Name
Quantity
5 g
Type
reactant
Smiles
C1(=CC=CC2=CC=CC=C12)OCC1CO1

Conditions

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

Workups

CUSTOM
Type
CUSTOM
Details
reacted at room temperature for 23 hours
Duration
23 h

Outcomes

Product
Name
Type
Smiles
CC(C)NCC(COC1=CC=CC2=CC=CC=C12)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
US04767784

Procedure details

2.55 ml of (1-methylethyl)amine (0.0297 mol) are mixed with 1.25 ml of H2O and the mixture is then stirred with 5 g of 1-(1-naphthyloxy)-2,3-epoxypropane (0.0249 mol) and reacted at room temperature for 23 hours.
Quantity
2.55 mL
Type
reactant
Reaction Step One
Name
Quantity
1.25 mL
Type
solvent
Reaction Step One
Quantity
5 g
Type
reactant
Reaction Step Two

Identifiers

REACTION_CXSMILES
[CH3:1][CH:2]([NH2:4])[CH3:3].[C:5]1([O:15][CH2:16][CH:17]2[O:19][CH2:18]2)[C:14]2[C:9](=[CH:10][CH:11]=[CH:12][CH:13]=2)[CH:8]=[CH:7][CH:6]=1>O>[CH3:1][CH:2]([NH:4][CH2:18][CH:17]([OH:19])[CH2:16][O:15][C:5]1[C:14]2[C:9](=[CH:10][CH:11]=[CH:12][CH:13]=2)[CH:8]=[CH:7][CH:6]=1)[CH3:3]

Inputs

Step One
Name
Quantity
2.55 mL
Type
reactant
Smiles
CC(C)N
Name
Quantity
1.25 mL
Type
solvent
Smiles
O
Step Two
Name
Quantity
5 g
Type
reactant
Smiles
C1(=CC=CC2=CC=CC=C12)OCC1CO1

Conditions

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

Workups

CUSTOM
Type
CUSTOM
Details
reacted at room temperature for 23 hours
Duration
23 h

Outcomes

Product
Name
Type
Smiles
CC(C)NCC(COC1=CC=CC2=CC=CC=C12)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
US04767784

Procedure details

2.55 ml of (1-methylethyl)amine (0.0297 mol) are mixed with 1.25 ml of H2O and the mixture is then stirred with 5 g of 1-(1-naphthyloxy)-2,3-epoxypropane (0.0249 mol) and reacted at room temperature for 23 hours.
Quantity
2.55 mL
Type
reactant
Reaction Step One
Name
Quantity
1.25 mL
Type
solvent
Reaction Step One
Quantity
5 g
Type
reactant
Reaction Step Two

Identifiers

REACTION_CXSMILES
[CH3:1][CH:2]([NH2:4])[CH3:3].[C:5]1([O:15][CH2:16][CH:17]2[O:19][CH2:18]2)[C:14]2[C:9](=[CH:10][CH:11]=[CH:12][CH:13]=2)[CH:8]=[CH:7][CH:6]=1>O>[CH3:1][CH:2]([NH:4][CH2:18][CH:17]([OH:19])[CH2:16][O:15][C:5]1[C:14]2[C:9](=[CH:10][CH:11]=[CH:12][CH:13]=2)[CH:8]=[CH:7][CH:6]=1)[CH3:3]

Inputs

Step One
Name
Quantity
2.55 mL
Type
reactant
Smiles
CC(C)N
Name
Quantity
1.25 mL
Type
solvent
Smiles
O
Step Two
Name
Quantity
5 g
Type
reactant
Smiles
C1(=CC=CC2=CC=CC=C12)OCC1CO1

Conditions

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

Workups

CUSTOM
Type
CUSTOM
Details
reacted at room temperature for 23 hours
Duration
23 h

Outcomes

Product
Name
Type
Smiles
CC(C)NCC(COC1=CC=CC2=CC=CC=C12)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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