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molecular formula CH5ClN2O B1581123 Urea hydrochloride CAS No. 506-89-8

Urea hydrochloride

Cat. No. B1581123
M. Wt: 96.52 g/mol
InChI Key: VYWQTJWGWLKBQA-UHFFFAOYSA-N
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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.
Quantity
100 g
Type
reactant
Reaction Step One
Quantity
25 g
Type
reactant
Reaction Step One
Quantity
125 mL
Type
solvent
Reaction Step One

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.
Quantity
100 g
Type
reactant
Reaction Step One
Quantity
25 g
Type
reactant
Reaction Step One
Quantity
125 mL
Type
solvent
Reaction Step One

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.
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