Risperidone E-Oxime

货号: B8742190

分子量: 430.5 g/mol

InChI 键: BRCINVRBDDVLDW-UHFFFAOYSA-N

注意: 仅供研究使用。不适用于人类或兽医用途。

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概述

1. 描述

7. 属性

2. 准备方法

8. 合成路线和方法 I

3. 化学反应分析

9. 合成路线和方法 II

4. 科学研究应用

10. 合成路线和方法 III

5. 作用机制

11. 免责声明

6. 相似化合物的比较

描述

Risperidone E-Oxime is a complex organic compound with potential applications in various fields such as chemistry, biology, medicine, and industry. This compound is characterized by its unique structure, which includes a difluorophenyl group, a piperidine ring, and a tetrahydropyridopyrimidinone core.

准备方法

Synthetic Routes and Reaction Conditions

The synthesis of Risperidone E-Oxime typically involves multiple steps, including the formation of the piperidine ring, the introduction of the difluorophenyl group, and the construction of the tetrahydropyridopyrimidinone core. Specific reaction conditions, such as temperature, pressure, and the use of catalysts, are crucial for the successful synthesis of this compound.

Industrial Production Methods

Industrial production methods for this compound may involve large-scale synthesis techniques, including continuous flow reactors and automated synthesis systems. These methods aim to optimize yield, purity, and cost-effectiveness while ensuring safety and environmental compliance.

化学反应分析

Types of Reactions

Risperidone E-Oxime can undergo various chemical reactions, including:

Oxidation: The compound can be oxidized to form different oxidation states.

Reduction: Reduction reactions can modify the functional groups within the compound.

Substitution: Substitution reactions can introduce new functional groups or replace existing ones.

Common Reagents and Conditions

Common reagents used in these reactions include oxidizing agents (e.g., potassium permanganate), reducing agents (e.g., sodium borohydride), and various nucleophiles and electrophiles for substitution reactions. Reaction conditions such as solvent choice, temperature, and pH play a significant role in determining the outcome of these reactions.

Major Products Formed

The major products formed from these reactions depend on the specific reagents and conditions used. For example, oxidation may yield different oxidized derivatives, while substitution reactions can produce a variety of substituted analogs.

科学研究应用

Chemistry

In chemistry, this compound can be used as a building block for the synthesis of more complex molecules. Its unique structure allows for the exploration of new chemical reactions and pathways.

Biology

In biological research, this compound may be used to study its interactions with various biological targets, such as enzymes and receptors. Its potential as a biochemical probe can provide insights into cellular processes and mechanisms.

Medicine

In medicine, Risperidone E-Oxime may have therapeutic potential due to its ability to interact with specific molecular targets. Research into its pharmacological properties could lead to the development of new drugs.

Industry

In industry, this compound can be used in the development of new materials, such as polymers and coatings. Its unique chemical properties may enhance the performance and durability of these materials.

作用机制

The mechanism of action of Risperidone E-Oxime involves its interaction with specific molecular targets, such as enzymes or receptors. These interactions can modulate various biochemical pathways, leading to the compound’s observed effects. The exact molecular targets and pathways involved depend on the specific application and context of use.

相似化合物的比较

Similar Compounds

Uniqueness

Compared to these similar compounds, Risperidone E-Oxime stands out due to its unique combination of functional groups and structural features

属性

分子式	C23H28F2N4O2
分子量	430.5 g/mol
IUPAC 名称	3-[2-[4-[C-(2,4-difluorophenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
InChI	InChI=1S/C23H28F2N4O2/c1-15-18(23(30)29-10-3-2-4-21(29)26-15)9-13-28-11-7-16(8-12-28)22(27-31)19-6-5-17(24)14-20(19)25/h5-6,14,16,31H,2-4,7-13H2,1H3
InChI 键	BRCINVRBDDVLDW-UHFFFAOYSA-N
规范 SMILES	CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)C(=NO)C4=C(C=C(C=C4)F)F
产品来源	United States

Synthesis routes and methods I

Procedure details

Name

CCO

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reactant

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Cc1nc2n(c(=O)c1CCN1CCC(C(=O)c3ccc(F)cc3F)CC1)CCCC2

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[K+]

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[OH-]

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c1ccncc1

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reactant

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Cc1nc2n(c(=O)c1CCN1CCC(C(=NO)c3ccc(F)cc3F)CC1)CCCC2

Details

Synthesis routes and methods II

Procedure details

To a solution of 7.0 g (0.0143 mole) of 3-[2-[4-(2,4-difluoro-benzoyl)-piperidino]ethyl]-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one, 70 ml of pyridine, 5.4 g (0.0777 mole) of hydroxylamine hydrochloride and 100 ml of ethanol 1.6 g (0.0286 mole) of potassium hydroxide are added. The reaction mixture is heated to boiling for 10 hours, cooled to room temperature and the solvent is removed in vacuo. To the residue 100 ml of water are added and the mixture is extracted with 100 ml of dichloromethane. The organic phase is washed twice with 50 ml of water each, dried over anhydrous magnesium sulfate and evaporated. The residual crude product is recrystallized from ethyl acetate. Thus 4.2 g of 3-[2-[4-[(2,4-difluorophenyl)-(hydroxyimino)-methyl]-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one are obtained. Yield 65.1%. According to HPLC analysis the purity of the product is 97.2%.

Name

3-[2-[4-(2,4-difluoro-benzoyl)-piperidino]ethyl]-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

Quantity

7 g

Type

reactant

Reaction Step One

Name

hydroxylamine hydrochloride

Quantity

5.4 g

Type

reactant

Reaction Step One

Name

ethanol

Quantity

100 mL

Type

reactant

Reaction Step One

Name

potassium hydroxide

Quantity

0 (± 1) mol

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reactant

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pyridine

Quantity

70 mL

Type

solvent

Reaction Step One

Name

3-[2-[4-[(2,4-difluorophenyl)-(hydroxyimino)-methyl]-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

Yield

65.1%

Details

Synthesis routes and methods III

Procedure details

To a solution of 36.0 g (0.16 mole) of 3-(2-chloroethyl)-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one in 800 ml of acetonitrile 44.3 g of 4-(2,4-difluoro-benzoyl)-piperidine-oxime-hydrochloride, 33.6 g of sodium hydrogen carbonate and 0.66 g (4 millimoles) of potassium iodide are added. The reaction mixture is refluxed for 5 hours, cooled to room temperature and the solvent is removed in vacuo. The residue is taken up in 700 ml of water and extracted twice with 600 ml of dichloromethane each. The combined organic layers are dried over sodium sulfate and evaporated in vacuo. Thus 63.7 g of the title compound are obtained. Yield 92.5%. M.p.: 180-183° C.

Name

3-(2-chloroethyl)-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

Quantity

36 g

Type

reactant

Reaction Step One

Name

4-(2,4-difluoro-benzoyl)-piperidine-oxime-hydrochloride

Quantity

0 (± 1) mol

Type

reactant

Reaction Step One

Name

sodium hydrogen carbonate

Quantity

33.6 g

Type

reactant

Reaction Step One

Name

acetonitrile

Quantity

800 mL

Type

solvent

Reaction Step One

Name

potassium iodide

Quantity

0.66 g

Type

catalyst

Reaction Step One

Name

title compound

Yield

92.5%

Details

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