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molecular formula C25H25N7O3 B588023 Dabigatran-d3 CAS No. 1246817-44-6

Dabigatran-d3

Cat. No. B588023
M. Wt: 474.5 g/mol
InChI Key: YBSJFWOBGCMAKL-FIBGUPNXSA-N
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Patent
US06710055B2

Procedure details

Prepared analogously to Example 26 from 1-methyl-2-[N-(4-amidinophenyl)aminomethyl]benzimidazol-5-yl-carboxylic acid-N-(2-pyridyl)-N-(2-ethoxycarbonylethyl)amide hydrochloride and sodium hydroxide solution. Yield: 91% of theory, C25H25N7O3 (471.5); EKA mass spectrum: (M+H)+=472; (M+H+Na)++=247.6; (M+2H)++=236.7; (M+2Na)++=258.6.
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
[Compound]
Name
C25H25N7O3
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Two

Identifiers

REACTION_CXSMILES
Cl.[N:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[N:8]([CH2:32][CH2:33][C:34]([O:36]CC)=[O:35])[C:9]([C:11]1[CH:31]=[CH:30][C:14]2[N:15]([CH3:29])[C:16]([CH2:18][NH:19][C:20]3[CH:25]=[CH:24][C:23]([C:26](=[NH:28])[NH2:27])=[CH:22][CH:21]=3)=[N:17][C:13]=2[CH:12]=1)=[O:10].[OH-].[Na+]>>[N:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[N:8]([CH2:32][CH2:33][C:34]([OH:36])=[O:35])[C:9]([C:11]1[CH:31]=[CH:30][C:14]2[N:15]([CH3:29])[C:16]([CH2:18][NH:19][C:20]3[CH:25]=[CH:24][C:23]([C:26](=[NH:27])[NH2:28])=[CH:22][CH:21]=3)=[N:17][C:13]=2[CH:12]=1)=[O:10] |f:0.1,2.3|

Inputs

Step One
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
Cl.N1=C(C=CC=C1)N(C(=O)C1=CC2=C(N(C(=N2)CNC2=CC=C(C=C2)C(N)=N)C)C=C1)CCC(=O)OCC
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
[OH-].[Na+]
Step Two
Name
C25H25N7O3
Quantity
0 (± 1) mol
Type
reactant
Smiles

Conditions

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

Outcomes

Product
Name
Type
Smiles
N1=C(C=CC=C1)N(C(=O)C1=CC2=C(N(C(=N2)CNC2=CC=C(C=C2)C(N)=N)C)C=C1)CCC(=O)O
Measurements
Type Value Analysis
YIELD: PERCENTYIELD 91%

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
US06710055B2

Procedure details

Prepared analogously to Example 26 from 1-methyl-2-[N-(4-amidinophenyl)aminomethyl]benzimidazol-5-yl-carboxylic acid-N-(2-pyridyl)-N-(2-ethoxycarbonylethyl)amide hydrochloride and sodium hydroxide solution. Yield: 91% of theory, C25H25N7O3 (471.5); EKA mass spectrum: (M+H)+=472; (M+H+Na)++=247.6; (M+2H)++=236.7; (M+2Na)++=258.6.
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
[Compound]
Name
C25H25N7O3
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Two

Identifiers

REACTION_CXSMILES
Cl.[N:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[N:8]([CH2:32][CH2:33][C:34]([O:36]CC)=[O:35])[C:9]([C:11]1[CH:31]=[CH:30][C:14]2[N:15]([CH3:29])[C:16]([CH2:18][NH:19][C:20]3[CH:25]=[CH:24][C:23]([C:26](=[NH:28])[NH2:27])=[CH:22][CH:21]=3)=[N:17][C:13]=2[CH:12]=1)=[O:10].[OH-].[Na+]>>[N:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[N:8]([CH2:32][CH2:33][C:34]([OH:36])=[O:35])[C:9]([C:11]1[CH:31]=[CH:30][C:14]2[N:15]([CH3:29])[C:16]([CH2:18][NH:19][C:20]3[CH:25]=[CH:24][C:23]([C:26](=[NH:27])[NH2:28])=[CH:22][CH:21]=3)=[N:17][C:13]=2[CH:12]=1)=[O:10] |f:0.1,2.3|

Inputs

Step One
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
Cl.N1=C(C=CC=C1)N(C(=O)C1=CC2=C(N(C(=N2)CNC2=CC=C(C=C2)C(N)=N)C)C=C1)CCC(=O)OCC
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
[OH-].[Na+]
Step Two
Name
C25H25N7O3
Quantity
0 (± 1) mol
Type
reactant
Smiles

Conditions

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

Outcomes

Product
Name
Type
Smiles
N1=C(C=CC=C1)N(C(=O)C1=CC2=C(N(C(=N2)CNC2=CC=C(C=C2)C(N)=N)C)C=C1)CCC(=O)O
Measurements
Type Value Analysis
YIELD: PERCENTYIELD 91%

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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