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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
Attention: For research use only. Not for human or veterinary use.
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Patent
US06111101

Procedure details

There is disclosed an improved process for the preparation of 3,5-diamino-6-(2,3-dichlorophenyl)-1,2,4-triazine which process comprises the step of reacting 2,3-dichlorobenzoylchloride with cuprous cyanide in presence of acetonitrile and a cosolvent to produce dichlorobenzoyl cyanide, said dichlorobenzoyl cyanide is reacted with aminoguanidine bicarbonate to produce an intermediate product, which is cyclized in presence of aqueous potassium hydroxide to produce 3,5-diamino-6-(2,3-dichlorophenyl)-1,2,4-triazine.
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Two
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Three

Identifiers

REACTION_CXSMILES
[Cl:1][C:2]1[C:3]([Cl:12])=[C:4]([CH:9]=[CH:10][CH:11]=1)[C:5]([C:7]#[N:8])=O.C(=O)(O)O.[NH2:17][NH:18][C:19]([NH2:21])=[NH:20].[OH-].[K+]>>[NH2:20][C:19]1[N:18]=[N:17][C:5]([C:4]2[CH:9]=[CH:10][CH:11]=[C:2]([Cl:1])[C:3]=2[Cl:12])=[C:7]([NH2:8])[N:21]=1 |f:1.2,3.4|

Inputs

Step One
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
ClC=1C(=C(C(=O)C#N)C=CC1)Cl
Step Two
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
C(O)(O)=O.NNC(=N)N
Step Three
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
[OH-].[K+]

Conditions

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

Workups

CUSTOM
Type
CUSTOM
Details
to produce an intermediate product, which

Outcomes

Product
Name
Type
product
Smiles
NC=1N=NC(=C(N1)N)C1=C(C(=CC=C1)Cl)Cl

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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