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molecular formula C12H15ClF2N2O B1148542 (2,4-Difluorophenyl)(piperidin-4-yl)methanone oxime hydrochloride CAS No. 135634-18-3

(2,4-Difluorophenyl)(piperidin-4-yl)methanone oxime hydrochloride

货号 B1148542
分子量: 276.71
InChI 键:
注意: 仅供研究使用。不适用于人类或兽医用途。
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Patent
US07202360B2

Procedure details

30 g of 2,4-difluorophenyl(4-piperidinyl)methanone hydrochloride obtained in step B) and 30 g of hydroxylamine hydrochloride were added to 50 ml of ethanol. 29.5 ml of N,N-dimethylethanolamine was added thereto dropwise while stirring at room temperature, and then the mixture was refluxed for 3 hours. The reaction mixture was cooled to room temperature, and the precipitated solid was filtered and dried to obtain 26.4 g of the title compound as a white crystal (yield: 96%).
Quantity
30 g
Type
reactant
Reaction Step One
Quantity
30 g
Type
reactant
Reaction Step One
Quantity
50 mL
Type
solvent
Reaction Step One
Quantity
29.5 mL
Type
reactant
Reaction Step Two
Yield
96%

Identifiers

REACTION_CXSMILES
[ClH:1].[F:2][C:3]1[CH:8]=[C:7]([F:9])[CH:6]=[CH:5][C:4]=1[C:10]([CH:12]1[CH2:17][CH2:16][NH:15][CH2:14][CH2:13]1)=O.Cl.[NH2:19][OH:20].CN(C)CCO>C(O)C>[ClH:1].[F:2][C:3]1[CH:8]=[C:7]([F:9])[CH:6]=[CH:5][C:4]=1[C:10]([CH:12]1[CH2:17][CH2:16][NH:15][CH2:14][CH2:13]1)=[N:19][OH:20] |f:0.1,2.3,6.7|

Inputs

Step One
Name
Quantity
30 g
Type
reactant
Smiles
Cl.FC1=C(C=CC(=C1)F)C(=O)C1CCNCC1
Name
Quantity
30 g
Type
reactant
Smiles
Cl.NO
Name
Quantity
50 mL
Type
solvent
Smiles
C(C)O
Step Two
Name
Quantity
29.5 mL
Type
reactant
Smiles
CN(CCO)C

Conditions

Temperature
Control Type
AMBIENT
Stirring
Type
CUSTOM
Details
dropwise while stirring at room temperature
Rate
UNSPECIFIED
RPM
0
Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Workups

TEMPERATURE
Type
TEMPERATURE
Details
the mixture was refluxed for 3 hours
Duration
3 h
TEMPERATURE
Type
TEMPERATURE
Details
The reaction mixture was cooled to room temperature
FILTRATION
Type
FILTRATION
Details
the precipitated solid was filtered
CUSTOM
Type
CUSTOM
Details
dried

Outcomes

Product
Name
Type
product
Smiles
Cl.FC1=C(C=CC(=C1)F)C(=NO)C1CCNCC1
Measurements
Type Value Analysis
AMOUNT: MASS 26.4 g
YIELD: PERCENTYIELD 96%
YIELD: CALCULATEDPERCENTYIELD 83.2%

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
US07202360B2

Procedure details

30 g of 2,4-difluorophenyl(4-piperidinyl)methanone hydrochloride obtained in step B) and 30 g of hydroxylamine hydrochloride were added to 50 ml of ethanol. 29.5 ml of N,N-dimethylethanolamine was added thereto dropwise while stirring at room temperature, and then the mixture was refluxed for 3 hours. The reaction mixture was cooled to room temperature, and the precipitated solid was filtered and dried to obtain 26.4 g of the title compound as a white crystal (yield: 96%).
Quantity
30 g
Type
reactant
Reaction Step One
Quantity
30 g
Type
reactant
Reaction Step One
Quantity
50 mL
Type
solvent
Reaction Step One
Quantity
29.5 mL
Type
reactant
Reaction Step Two
Yield
96%

Identifiers

REACTION_CXSMILES
[ClH:1].[F:2][C:3]1[CH:8]=[C:7]([F:9])[CH:6]=[CH:5][C:4]=1[C:10]([CH:12]1[CH2:17][CH2:16][NH:15][CH2:14][CH2:13]1)=O.Cl.[NH2:19][OH:20].CN(C)CCO>C(O)C>[ClH:1].[F:2][C:3]1[CH:8]=[C:7]([F:9])[CH:6]=[CH:5][C:4]=1[C:10]([CH:12]1[CH2:17][CH2:16][NH:15][CH2:14][CH2:13]1)=[N:19][OH:20] |f:0.1,2.3,6.7|

Inputs

Step One
Name
Quantity
30 g
Type
reactant
Smiles
Cl.FC1=C(C=CC(=C1)F)C(=O)C1CCNCC1
Name
Quantity
30 g
Type
reactant
Smiles
Cl.NO
Name
Quantity
50 mL
Type
solvent
Smiles
C(C)O
Step Two
Name
Quantity
29.5 mL
Type
reactant
Smiles
CN(CCO)C

Conditions

Temperature
Control Type
AMBIENT
Stirring
Type
CUSTOM
Details
dropwise while stirring at room temperature
Rate
UNSPECIFIED
RPM
0
Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Workups

TEMPERATURE
Type
TEMPERATURE
Details
the mixture was refluxed for 3 hours
Duration
3 h
TEMPERATURE
Type
TEMPERATURE
Details
The reaction mixture was cooled to room temperature
FILTRATION
Type
FILTRATION
Details
the precipitated solid was filtered
CUSTOM
Type
CUSTOM
Details
dried

Outcomes

Product
Name
Type
product
Smiles
Cl.FC1=C(C=CC(=C1)F)C(=NO)C1CCNCC1
Measurements
Type Value Analysis
AMOUNT: MASS 26.4 g
YIELD: PERCENTYIELD 96%
YIELD: CALCULATEDPERCENTYIELD 83.2%

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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