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molecular formula C9H7Cl2N5 B1674446 Lamotrigine CAS No. 84057-84-1

Lamotrigine

Cat. No. B1674446
M. Wt: 256.09 g/mol
InChI Key: PYZRQGJRPPTADH-UHFFFAOYSA-N
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Patent
US05912345

Procedure details

(E)-2-(2',3'-dichlorophenyl)-2-(guanidinylimino)acetamide (2.5 g) was dissolved in hot ethanol (40 ml). Potassium hydroxide (2.0 g, equivalent to 5% w/v) was added and the solution was irradiated by exposure to bright sunlight and a tungsten lamp (15W).
Quantity
2.5 g
Type
reactant
Reaction Step One
Quantity
40 mL
Type
solvent
Reaction Step One
Quantity
2 g
Type
reactant
Reaction Step Two
[Compound]
Name
( 15W )
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Three

Identifiers

REACTION_CXSMILES
[Cl:1][C:2]1[C:7]([Cl:8])=[CH:6][CH:5]=[CH:4][C:3]=1/[C:9](=[N:13]\[NH:14][C:15]([NH2:17])=[NH:16])/[C:10]([NH2:12])=O.[OH-].[K+]>C(O)C>[CH:5]1[CH:6]=[C:7]([Cl:8])[C:2]([Cl:1])=[C:3]([C:9]2[N:13]=[N:14][C:15]([NH2:17])=[N:16][C:10]=2[NH2:12])[CH:4]=1 |f:1.2|

Inputs

Step One
Name
Quantity
2.5 g
Type
reactant
Smiles
ClC1=C(C=CC=C1Cl)\C(\C(=O)N)=N/NC(=N)N
Name
Quantity
40 mL
Type
solvent
Smiles
C(C)O
Step Two
Name
Quantity
2 g
Type
reactant
Smiles
[OH-].[K+]
Step Three
Name
( 15W )
Quantity
0 (± 1) mol
Type
reactant
Smiles

Conditions

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

Outcomes

Product
Name
Type
Smiles
C1=CC(=C(C(=C1)Cl)Cl)C2=C(N=C(N=N2)N)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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