Urea hydrochloride
Numéro de catalogue B1581123
:
506-89-8
Poids moléculaire: 96.52 g/mol
Clé InChI: VYWQTJWGWLKBQA-UHFFFAOYSA-N
Attention: Uniquement pour un usage de recherche. Non destiné à un usage humain ou vétérinaire.
Patent
US06245908B1
Procedure details
To a suspension of urea hydrochloride (100 g, 1.036 mols) in acetic acid (125 ml), iminostilbene (25 g, 0.129 mols) was added under stirring at 25-30° C. The resulting reaction mixture was worked up according to the method of Example 1 to produce carbamazepine, which was identical to the product of Example 1.
Name
Identifiers
|
REACTION_CXSMILES
|
Cl.[NH2:2][C:3]([NH2:5])=[O:4].[CH:6]1[CH:7]=[CH:8][C:9]2N[C:19]3[CH:18]=[CH:17][CH:16]=[CH:15][C:14]=3[CH:13]=[CH:12][C:10]=2[CH:11]=1>C(O)(=O)C>[CH:6]1[CH:7]=[CH:8][C:9]2[N:2]([C:3]([NH2:5])=[O:4])[C:15]3[CH:16]=[CH:17][CH:18]=[CH:19][C:14]=3[CH:13]=[CH:12][C:10]=2[CH:11]=1 |f:0.1|
|
Inputs
Step One
|
Name
|
|
|
Quantity
|
100 g
|
|
Type
|
reactant
|
|
Smiles
|
Cl.NC(=O)N
|
|
Name
|
|
|
Quantity
|
25 g
|
|
Type
|
reactant
|
|
Smiles
|
C=1C=CC2=C(C1)C=CC=3C=CC=CC3N2
|
|
Name
|
|
|
Quantity
|
125 mL
|
|
Type
|
solvent
|
|
Smiles
|
C(C)(=O)O
|
Conditions
Temperature
|
Control Type
|
UNSPECIFIED
|
|
Setpoint
|
27.5 (± 2.5) °C
|
Stirring
|
Type
|
CUSTOM
|
|
Details
|
under stirring at 25-30° C
|
|
Rate
|
UNSPECIFIED
|
|
RPM
|
0
|
Other
|
Conditions are dynamic
|
1
|
|
Details
|
See reaction.notes.procedure_details.
|
Workups
ADDITION
|
Type
|
ADDITION
|
|
Details
|
was added
|
CUSTOM
|
Type
|
CUSTOM
|
|
Details
|
The resulting reaction mixture
|
Outcomes
Product
|
Name
|
|
|
Type
|
product
|
|
Smiles
|
C=1C=CC2=C(C1)C=CC=3C=CC=CC3N2C(=O)N
|
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
US06245908B1
Procedure details
To a suspension of urea hydrochloride (100 g, 1.036 mols) in acetic acid (125 ml), iminostilbene (25 g, 0.129 mols) was added under stirring at 25-30° C. The resulting reaction mixture was worked up according to the method of Example 1 to produce carbamazepine, which was identical to the product of Example 1.
Name
Identifiers
|
REACTION_CXSMILES
|
Cl.[NH2:2][C:3]([NH2:5])=[O:4].[CH:6]1[CH:7]=[CH:8][C:9]2N[C:19]3[CH:18]=[CH:17][CH:16]=[CH:15][C:14]=3[CH:13]=[CH:12][C:10]=2[CH:11]=1>C(O)(=O)C>[CH:6]1[CH:7]=[CH:8][C:9]2[N:2]([C:3]([NH2:5])=[O:4])[C:15]3[CH:16]=[CH:17][CH:18]=[CH:19][C:14]=3[CH:13]=[CH:12][C:10]=2[CH:11]=1 |f:0.1|
|
Inputs
Step One
|
Name
|
|
|
Quantity
|
100 g
|
|
Type
|
reactant
|
|
Smiles
|
Cl.NC(=O)N
|
|
Name
|
|
|
Quantity
|
25 g
|
|
Type
|
reactant
|
|
Smiles
|
C=1C=CC2=C(C1)C=CC=3C=CC=CC3N2
|
|
Name
|
|
|
Quantity
|
125 mL
|
|
Type
|
solvent
|
|
Smiles
|
C(C)(=O)O
|
Conditions
Temperature
|
Control Type
|
UNSPECIFIED
|
|
Setpoint
|
27.5 (± 2.5) °C
|
Stirring
|
Type
|
CUSTOM
|
|
Details
|
under stirring at 25-30° C
|
|
Rate
|
UNSPECIFIED
|
|
RPM
|
0
|
Other
|
Conditions are dynamic
|
1
|
|
Details
|
See reaction.notes.procedure_details.
|
Workups
ADDITION
|
Type
|
ADDITION
|
|
Details
|
was added
|
CUSTOM
|
Type
|
CUSTOM
|
|
Details
|
The resulting reaction mixture
|
Outcomes
Product
|
Name
|
|
|
Type
|
product
|
|
Smiles
|
C=1C=CC2=C(C1)C=CC=3C=CC=CC3N2C(=O)N
|
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. |
