1,4-Dimethylpiperazine
Numéro de catalogue B091421
:
106-58-1
Poids moléculaire: 114.19 g/mol
Clé InChI: RXYPXQSKLGGKOL-UHFFFAOYSA-N
Attention: Uniquement pour un usage de recherche. Non destiné à un usage humain ou vétérinaire.
Patent
US09115160B2
Procedure details
Bis(2-chloroethyl)amine hydrochloride (5 g, 0.028 mol) is put into a 100 mL two-necked flask, and N,N′-Dimethylpiperazine (7.1 eq) is added into the flask. After cooling the flask and the reactants therein to about 4° C., POCl3 (4.49 g, 1.04 eq) is slowly dropped into the flask, and the mixture in the flask is stirred at room temperature for 5 hours. After that, the mixture in the flask is cooled to about 4° C., and 3-aminopropanol (2.1 g, 1.0 eq) is slowly dropped into the flask for 3 hours. After adding 3-aminopropanol into the flask, the mixture in the flask is stirred at room temperature for 15 hours. (The conversion yield determined with HPLC is about 11.84%.)
Name
Identifiers
|
REACTION_CXSMILES
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Cl.[Cl:2][CH2:3][CH2:4][NH:5][CH2:6][CH2:7][Cl:8].CN1CCN(C)CC1.[O:17]=[P:18](Cl)(Cl)Cl.[NH2:22][CH2:23][CH2:24][CH2:25][OH:26]>>[CH2:24]1[CH2:25][O:26][P:18]([N:5]([CH2:6][CH2:7][Cl:8])[CH2:4][CH2:3][Cl:2])(=[O:17])[NH:22][CH2:23]1 |f:0.1|
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Inputs
Step One
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Name
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|
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Quantity
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5 g
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|
Type
|
reactant
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|
Smiles
|
Cl.ClCCNCCCl
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Step Two
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Name
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|
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Quantity
|
0 (± 1) mol
|
|
Type
|
reactant
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Smiles
|
CN1CCN(CC1)C
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Step Three
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Name
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Quantity
|
4.49 g
|
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Type
|
reactant
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Smiles
|
O=P(Cl)(Cl)Cl
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Step Four
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Name
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Quantity
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2.1 g
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Type
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reactant
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Smiles
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NCCCO
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Step Five
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Name
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Quantity
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0 (± 1) mol
|
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Type
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reactant
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Smiles
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NCCCO
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Conditions
Temperature
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Control Type
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AMBIENT
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Stirring
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Type
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CUSTOM
|
|
Details
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the mixture in the flask is stirred at room temperature for 5 hours
|
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Rate
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UNSPECIFIED
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RPM
|
0
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Other
|
Conditions are dynamic
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1
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Details
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See reaction.notes.procedure_details.
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Workups
TEMPERATURE
|
Type
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TEMPERATURE
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Details
|
After cooling the flask
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TEMPERATURE
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Type
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TEMPERATURE
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Details
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After that, the mixture in the flask is cooled to about 4° C.
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STIRRING
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Type
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STIRRING
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Details
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the mixture in the flask is stirred at room temperature for 15 hours
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Duration
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15 h
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CUSTOM
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Type
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CUSTOM
|
|
Details
|
(The conversion yield
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Outcomes
Product
Source
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Source
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Open Reaction Database (ORD) |
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Description
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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. |
