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molecular formula C5H12N2 B564433 1-(Trideuteriomethyl)piperazine CAS No. 1093380-08-5

1-(Trideuteriomethyl)piperazine

Cat. No. B564433
M. Wt: 103.183
InChI Key: PVOAHINGSUIXLS-FIBGUPNXSA-N
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Patent
US05143910

Procedure details

A mixture of 2-chloro-3,4-bis(p-methoxybenzyloxy)benzoic acid (0.61 g: 1.42 mMol.) is reacted with 1-hydroxybenzotriazole (231 mg: 1.2 Eq.) and dicyclohexylcarbodiimide (352 mg: 1.2 Eq.) in tetrahydrofuran at room temperature for 1 hour, and then with N-methylpiperazine (0.32 ml: 2 Eq.) for 1 hour to give 1-(2-chloro-3,4-bis(p-methoxybenzyloxy)benzoyl)-4-methylpiperazine (0.72 g). Yield: 99%.
Quantity
0.61 g
Type
reactant
Reaction Step One
Quantity
231 mg
Type
reactant
Reaction Step Two
Quantity
352 mg
Type
reactant
Reaction Step Two

Identifiers

REACTION_CXSMILES
[Cl:1][C:2]1[C:10]([O:11][CH2:12][C:13]2[CH:18]=[CH:17][C:16]([O:19][CH3:20])=[CH:15][CH:14]=2)=[C:9]([O:21][CH2:22][C:23]2[CH:28]=[CH:27][C:26]([O:29][CH3:30])=[CH:25][CH:24]=2)[CH:8]=[CH:7][C:3]=1[C:4](O)=[O:5].O[N:32]1[C:36]2C=CC=C[C:35]=2[N:34]=N1.[CH:41]1(N=[C:48]=[N:49][CH:50]2[CH2:55]CCCC2)CCCCC1>O1CCCC1>[CH3:41][N:34]1[CH2:23][CH2:28][NH:32][CH2:36][CH2:35]1.[Cl:1][C:2]1[C:10]([O:11][CH2:12][C:13]2[CH:14]=[CH:15][C:16]([O:19][CH3:20])=[CH:17][CH:18]=2)=[C:9]([O:21][CH2:22][C:23]2[CH:24]=[CH:25][C:26]([O:29][CH3:30])=[CH:27][CH:28]=2)[CH:8]=[CH:7][C:3]=1[C:4]([N:32]1[CH2:55][CH2:50][N:49]([CH3:48])[CH2:35][CH2:36]1)=[O:5]

Inputs

Step One
Name
Quantity
0.61 g
Type
reactant
Smiles
ClC1=C(C(=O)O)C=CC(=C1OCC1=CC=C(C=C1)OC)OCC1=CC=C(C=C1)OC
Step Two
Name
Quantity
231 mg
Type
reactant
Smiles
ON1N=NC2=C1C=CC=C2
Name
Quantity
352 mg
Type
reactant
Smiles
C1(CCCCC1)N=C=NC1CCCCC1
Name
Quantity
0 (± 1) mol
Type
solvent
Smiles
O1CCCC1

Conditions

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

Outcomes

Product
Name
Type
product
Smiles
CN1CCNCC1
Measurements
Type Value Analysis
AMOUNT: VOLUME 0.32 mL
AMOUNT: EQUIVALENTS
Name
Type
product
Smiles
ClC1=C(C(=O)N2CCN(CC2)C)C=CC(=C1OCC1=CC=C(C=C1)OC)OCC1=CC=C(C=C1)OC
Measurements
Type Value Analysis
AMOUNT: MASS 0.72 g
YIELD: CALCULATEDPERCENTYIELD 198.4%

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
US05143910

Procedure details

A mixture of 2-chloro-3,4-bis(p-methoxybenzyloxy)benzoic acid (0.61 g: 1.42 mMol.) is reacted with 1-hydroxybenzotriazole (231 mg: 1.2 Eq.) and dicyclohexylcarbodiimide (352 mg: 1.2 Eq.) in tetrahydrofuran at room temperature for 1 hour, and then with N-methylpiperazine (0.32 ml: 2 Eq.) for 1 hour to give 1-(2-chloro-3,4-bis(p-methoxybenzyloxy)benzoyl)-4-methylpiperazine (0.72 g). Yield: 99%.
Quantity
0.61 g
Type
reactant
Reaction Step One
Quantity
231 mg
Type
reactant
Reaction Step Two
Quantity
352 mg
Type
reactant
Reaction Step Two

Identifiers

REACTION_CXSMILES
[Cl:1][C:2]1[C:10]([O:11][CH2:12][C:13]2[CH:18]=[CH:17][C:16]([O:19][CH3:20])=[CH:15][CH:14]=2)=[C:9]([O:21][CH2:22][C:23]2[CH:28]=[CH:27][C:26]([O:29][CH3:30])=[CH:25][CH:24]=2)[CH:8]=[CH:7][C:3]=1[C:4](O)=[O:5].O[N:32]1[C:36]2C=CC=C[C:35]=2[N:34]=N1.[CH:41]1(N=[C:48]=[N:49][CH:50]2[CH2:55]CCCC2)CCCCC1>O1CCCC1>[CH3:41][N:34]1[CH2:23][CH2:28][NH:32][CH2:36][CH2:35]1.[Cl:1][C:2]1[C:10]([O:11][CH2:12][C:13]2[CH:14]=[CH:15][C:16]([O:19][CH3:20])=[CH:17][CH:18]=2)=[C:9]([O:21][CH2:22][C:23]2[CH:24]=[CH:25][C:26]([O:29][CH3:30])=[CH:27][CH:28]=2)[CH:8]=[CH:7][C:3]=1[C:4]([N:32]1[CH2:55][CH2:50][N:49]([CH3:48])[CH2:35][CH2:36]1)=[O:5]

Inputs

Step One
Name
Quantity
0.61 g
Type
reactant
Smiles
ClC1=C(C(=O)O)C=CC(=C1OCC1=CC=C(C=C1)OC)OCC1=CC=C(C=C1)OC
Step Two
Name
Quantity
231 mg
Type
reactant
Smiles
ON1N=NC2=C1C=CC=C2
Name
Quantity
352 mg
Type
reactant
Smiles
C1(CCCCC1)N=C=NC1CCCCC1
Name
Quantity
0 (± 1) mol
Type
solvent
Smiles
O1CCCC1

Conditions

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

Outcomes

Product
Name
Type
product
Smiles
CN1CCNCC1
Measurements
Type Value Analysis
AMOUNT: VOLUME 0.32 mL
AMOUNT: EQUIVALENTS
Name
Type
product
Smiles
ClC1=C(C(=O)N2CCN(CC2)C)C=CC(=C1OCC1=CC=C(C=C1)OC)OCC1=CC=C(C=C1)OC
Measurements
Type Value Analysis
AMOUNT: MASS 0.72 g
YIELD: CALCULATEDPERCENTYIELD 198.4%

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
US05143910

Procedure details

A mixture of 2-chloro-3,4-bis(p-methoxybenzyloxy)benzoic acid (0.61 g: 1.42 mMol.) is reacted with 1-hydroxybenzotriazole (231 mg: 1.2 Eq.) and dicyclohexylcarbodiimide (352 mg: 1.2 Eq.) in tetrahydrofuran at room temperature for 1 hour, and then with N-methylpiperazine (0.32 ml: 2 Eq.) for 1 hour to give 1-(2-chloro-3,4-bis(p-methoxybenzyloxy)benzoyl)-4-methylpiperazine (0.72 g). Yield: 99%.
Quantity
0.61 g
Type
reactant
Reaction Step One
Quantity
231 mg
Type
reactant
Reaction Step Two
Quantity
352 mg
Type
reactant
Reaction Step Two

Identifiers

REACTION_CXSMILES
[Cl:1][C:2]1[C:10]([O:11][CH2:12][C:13]2[CH:18]=[CH:17][C:16]([O:19][CH3:20])=[CH:15][CH:14]=2)=[C:9]([O:21][CH2:22][C:23]2[CH:28]=[CH:27][C:26]([O:29][CH3:30])=[CH:25][CH:24]=2)[CH:8]=[CH:7][C:3]=1[C:4](O)=[O:5].O[N:32]1[C:36]2C=CC=C[C:35]=2[N:34]=N1.[CH:41]1(N=[C:48]=[N:49][CH:50]2[CH2:55]CCCC2)CCCCC1>O1CCCC1>[CH3:41][N:34]1[CH2:23][CH2:28][NH:32][CH2:36][CH2:35]1.[Cl:1][C:2]1[C:10]([O:11][CH2:12][C:13]2[CH:14]=[CH:15][C:16]([O:19][CH3:20])=[CH:17][CH:18]=2)=[C:9]([O:21][CH2:22][C:23]2[CH:24]=[CH:25][C:26]([O:29][CH3:30])=[CH:27][CH:28]=2)[CH:8]=[CH:7][C:3]=1[C:4]([N:32]1[CH2:55][CH2:50][N:49]([CH3:48])[CH2:35][CH2:36]1)=[O:5]

Inputs

Step One
Name
Quantity
0.61 g
Type
reactant
Smiles
ClC1=C(C(=O)O)C=CC(=C1OCC1=CC=C(C=C1)OC)OCC1=CC=C(C=C1)OC
Step Two
Name
Quantity
231 mg
Type
reactant
Smiles
ON1N=NC2=C1C=CC=C2
Name
Quantity
352 mg
Type
reactant
Smiles
C1(CCCCC1)N=C=NC1CCCCC1
Name
Quantity
0 (± 1) mol
Type
solvent
Smiles
O1CCCC1

Conditions

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

Outcomes

Product
Name
Type
product
Smiles
CN1CCNCC1
Measurements
Type Value Analysis
AMOUNT: VOLUME 0.32 mL
AMOUNT: EQUIVALENTS
Name
Type
product
Smiles
ClC1=C(C(=O)N2CCN(CC2)C)C=CC(=C1OCC1=CC=C(C=C1)OC)OCC1=CC=C(C=C1)OC
Measurements
Type Value Analysis
AMOUNT: MASS 0.72 g
YIELD: CALCULATEDPERCENTYIELD 198.4%

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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