Phthalimidoamlodipine
Número de catálogo B1677751
Peso molecular: 539 g/mol
Clave InChI: AHHPZGUFLGCZCF-UHFFFAOYSA-N
Atención: Solo para uso de investigación. No para uso humano o veterinario.
Patent
US06784297B2
Procedure details
Phthaloyl amlodipine (100 g, 0.18 M) was reacted with monomethyl amine (500 g, 40% solution) in denatured spirit at room temperature for 8 hrs, cooled to 0° C., filtered, washed with distilled water up to neutral pH and dried at 60-65° C. for 8 ills. Yield 58 g.
Name
Identifiers
|
REACTION_CXSMILES
|
[CH3:1][CH2:2][O:3][C:4]([C:6]1[CH:11]([C:12]2[C:17]([Cl:18])=[CH:16][CH:15]=[CH:14][CH:13]=2)[C:10]([C:19]([O:21][CH3:22])=[O:20])=[C:9]([CH3:23])[NH:8][C:7]=1[CH2:24][O:25][CH2:26][CH2:27][N:28]1C(=O)C2C(=CC=CC=2)C1=O)=[O:5].CN>>[CH3:1][CH2:2][O:3][C:4]([C:6]1[CH:11]([C:12]2[C:17]([Cl:18])=[CH:16][CH:15]=[CH:14][CH:13]=2)[C:10]([C:19]([O:21][CH3:22])=[O:20])=[C:9]([CH3:23])[NH:8][C:7]=1[CH2:24][O:25][CH2:26][CH2:27][NH2:28])=[O:5]
|
Inputs
Step One
|
Name
|
|
|
Quantity
|
100 g
|
|
Type
|
reactant
|
|
Smiles
|
CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN3C(=O)C4=CC=CC=C4C3=O
|
|
Name
|
|
|
Quantity
|
500 g
|
|
Type
|
reactant
|
|
Smiles
|
CN
|
Conditions
Temperature
|
Control Type
|
UNSPECIFIED
|
|
Setpoint
|
0 °C
|
Other
|
Conditions are dynamic
|
1
|
|
Details
|
See reaction.notes.procedure_details.
|
Workups
FILTRATION
|
Type
|
FILTRATION
|
|
Details
|
filtered
|
WASH
|
Type
|
WASH
|
|
Details
|
washed with distilled water up to neutral pH
|
CUSTOM
|
Type
|
CUSTOM
|
|
Details
|
dried at 60-65° C. for 8 ills
|
Outcomes
Product
|
Name
|
|
|
Type
|
|
|
Smiles
|
CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN
|
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
US06784297B2
Procedure details
Phthaloyl amlodipine (100 g, 0.18 M) was reacted with monomethyl amine (500 g, 40% solution) in denatured spirit at room temperature for 8 hrs, cooled to 0° C., filtered, washed with distilled water up to neutral pH and dried at 60-65° C. for 8 ills. Yield 58 g.
Name
Identifiers
|
REACTION_CXSMILES
|
[CH3:1][CH2:2][O:3][C:4]([C:6]1[CH:11]([C:12]2[C:17]([Cl:18])=[CH:16][CH:15]=[CH:14][CH:13]=2)[C:10]([C:19]([O:21][CH3:22])=[O:20])=[C:9]([CH3:23])[NH:8][C:7]=1[CH2:24][O:25][CH2:26][CH2:27][N:28]1C(=O)C2C(=CC=CC=2)C1=O)=[O:5].CN>>[CH3:1][CH2:2][O:3][C:4]([C:6]1[CH:11]([C:12]2[C:17]([Cl:18])=[CH:16][CH:15]=[CH:14][CH:13]=2)[C:10]([C:19]([O:21][CH3:22])=[O:20])=[C:9]([CH3:23])[NH:8][C:7]=1[CH2:24][O:25][CH2:26][CH2:27][NH2:28])=[O:5]
|
Inputs
Step One
|
Name
|
|
|
Quantity
|
100 g
|
|
Type
|
reactant
|
|
Smiles
|
CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN3C(=O)C4=CC=CC=C4C3=O
|
|
Name
|
|
|
Quantity
|
500 g
|
|
Type
|
reactant
|
|
Smiles
|
CN
|
Conditions
Temperature
|
Control Type
|
UNSPECIFIED
|
|
Setpoint
|
0 °C
|
Other
|
Conditions are dynamic
|
1
|
|
Details
|
See reaction.notes.procedure_details.
|
Workups
FILTRATION
|
Type
|
FILTRATION
|
|
Details
|
filtered
|
WASH
|
Type
|
WASH
|
|
Details
|
washed with distilled water up to neutral pH
|
CUSTOM
|
Type
|
CUSTOM
|
|
Details
|
dried at 60-65° C. for 8 ills
|
Outcomes
Product
|
Name
|
|
|
Type
|
|
|
Smiles
|
CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN
|
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. |
