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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
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Patent
US04018824

Procedure details

1-(isopropyl)-3-azetidinol and α-naphthol were reacted in the same manner as in Example 6 to form 1-(α-naphthoxy)-3-(iso-propylamino)-2-propanol. Then the propanol was dissolved in anhydrous ether and was converted to a hydrochloride by blowing a hydrochloric acid gas into the resulting solution. As a result 1-(α-naphthoxy)-3-(isopropylamino)-2-propanol hydrochloride melting at 162°-164° C was obtained.
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Name
Quantity
0 (± 1) mol
Type
solvent
Reaction Step One
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Two
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Three

Identifiers

REACTION_CXSMILES
[C:1]1([O:11][CH2:12][CH:13]([OH:19])[CH2:14][NH:15][CH:16]([CH3:18])[CH3:17])[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=2)[CH:4]=[CH:3][CH:2]=1.[ClH:20]>CCOCC>[ClH:20].[C:1]1([O:11][CH2:12][CH:13]([OH:19])[CH2:14][NH:15][CH:16]([CH3:17])[CH3:18])[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=2)[CH:4]=[CH:3][CH:2]=1 |f:3.4|

Inputs

Step One
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
C1(=CC=CC2=CC=CC=C12)OCC(CNC(C)C)O
Name
Quantity
0 (± 1) mol
Type
solvent
Smiles
CCOCC
Step Two
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
Cl
Step Three
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
Cl

Conditions

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

Outcomes

Product
Name
Type
product
Smiles
Cl.C1(=CC=CC2=CC=CC=C12)OCC(CNC(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
US04018824

Procedure details

1-(isopropyl)-3-azetidinol and α-naphthol were reacted in the same manner as in Example 6 to form 1-(α-naphthoxy)-3-(iso-propylamino)-2-propanol. Then the propanol was dissolved in anhydrous ether and was converted to a hydrochloride by blowing a hydrochloric acid gas into the resulting solution. As a result 1-(α-naphthoxy)-3-(isopropylamino)-2-propanol hydrochloride melting at 162°-164° C was obtained.
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Name
Quantity
0 (± 1) mol
Type
solvent
Reaction Step One
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Two
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Three

Identifiers

REACTION_CXSMILES
[C:1]1([O:11][CH2:12][CH:13]([OH:19])[CH2:14][NH:15][CH:16]([CH3:18])[CH3:17])[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=2)[CH:4]=[CH:3][CH:2]=1.[ClH:20]>CCOCC>[ClH:20].[C:1]1([O:11][CH2:12][CH:13]([OH:19])[CH2:14][NH:15][CH:16]([CH3:17])[CH3:18])[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=2)[CH:4]=[CH:3][CH:2]=1 |f:3.4|

Inputs

Step One
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
C1(=CC=CC2=CC=CC=C12)OCC(CNC(C)C)O
Name
Quantity
0 (± 1) mol
Type
solvent
Smiles
CCOCC
Step Two
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
Cl
Step Three
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
Cl

Conditions

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

Outcomes

Product
Name
Type
product
Smiles
Cl.C1(=CC=CC2=CC=CC=C12)OCC(CNC(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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