4-(4-氟苯甲酰基)哌啶盐酸盐 - CAS号 25519-78-2

物化性质

熔点：

222-224°C
密度：

1.31g/cm3 at 20℃
溶解度：

DMSO（少许）、水（少许）
LogP：

-1.1 at 20℃ and pH7
稳定性/保质期：

如果按照规格正确使用和储存，则不会发生分解。应避免接触氧化物、水分或潮湿环境。

计算性质

辛醇/水分配系数(LogP)：

1.78
重原子数：

16
可旋转键数：

2
环数：

2.0
sp3杂化的碳原子比例：

0.416
拓扑面积：

33.7
氢给体数：

1
氢受体数：

3

安全信息

危险等级：

IRRITANT, MOISTURE SENSITIVE, CORROSIVE
危险品标志：

Xn
安全说明：

S22,S26,S36/37/39
危险类别码：

R20/21/22,R36/37/38
海关编码：

2933399090
危险性防范说明：

P280,P305+P351+P338
危险性描述：

H302
储存条件：

保持贮藏器密封，并将其放入一个紧密的容器中。存放在阴凉、干燥的地方。

SDS

SDS：34cfd00f8bf7fcf9f363f1c81f956589

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Name:	(4-Fluorophenyl)(4-piperidyl)methanone hydrochloride 97% Material Safety Data Sheet
Synonym:
CAS:	25519-78-2

Section 1 - Chemical Product MSDS Name:(4-Fluorophenyl)(4-piperidyl)methanone hydrochloride 97% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
25519-78-2	(4-Fluorophenyl)(4-piperidyl)methanone	97%	247-070-0

Hazard Symbols: XI
Risk Phrases: 36/37/38

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Treat symptomatically and supportively.

Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container.

Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 25519-78-2: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 222 - 224 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C12H15ClFNO
Molecular Weight: 244

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, nitrogen oxides, carbon monoxide, carbon dioxide, fluorine, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 25519-78-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
(4-Fluorophenyl)(4-piperidyl)methanone hydrochloride - Not listed by ACGIH, IARC, or NTP.

Section 12 - ECOLOGICAL INFORMATION

Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION

IATA
No information available.
IMO
No information available.
RID/ADR
No information available.

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 25519-78-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 25519-78-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 25519-78-2 is not listed on the TSCA inventory.
It is for research and development use only.

SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

用途

4-(4-氟苯甲酰基)哌啶盐酸盐是一种哌啶基衍生物，用于制备抗心律失常药物以及α1-肾上腺素受体和s2受体的拮抗剂，适用于治疗循环系统疾病。

制备步骤 步骤一

将3g（23.3mmol）4-哌啶酸溶于40mL二氯甲烷中，冷却至0℃。加入4.2mL（30.2mmol）三乙胺并搅拌30分钟，然后缓慢滴入7.2g（32.6mmol）二碳酸二叔丁酯。混合物在室温下反应16小时后，加入饱和柠檬酸溶液以调至酸性，用二氯甲烷萃取三次（每次20mL）。有机相用饱和氯化钠水溶液洗涤两次（每次20mL），收集有机相并减压蒸除溶剂。残余物用40mL乙酸乙酯溶解，再依次用饱和碳酸氢钠溶液萃取两次（每次20mL）和用水萃取。将得到的水相调至pH 2.0，并分别用乙酸乙酯三次（每次20mL）、1mol/L盐酸一次（20mL）洗涤，收集有机相并经无水硫酸钠干燥、过滤后减压蒸除溶剂，烘干得4.5g白色固体。

步骤二

将0.3g（1.31mmol）N-Boc-4-哌啶酸、237mg（1.97mmol）2-巯基吡啶、407mg（1.97mmol）二环己基碳二亚胺和50mg（0.41mmol）4-二甲氨基吡啶溶于20mL二氯甲烷中，在室温下搅拌24小时。减压蒸除溶剂，用50mL乙醚溶解并过滤，用20mL乙醚洗涤滤饼。浓缩后得到淡黄色油状液体。产物经快速制备色谱纯化，得223mg淡黄色油状液体，产率53%。

将100mg（0.44mmol）N-Boc-4-哌啶酸、145.4mg（0.66mmol）2,2'-二硫二吡啶和173.2mg（0.66mmol）三苯基膦溶于15mL乙腈中，在110℃下回流5小时，冷却至室温后减压蒸除溶剂。得到棕黄色油状液体。产物经快速制备色谱纯化，得80mg淡黄色油状液体，产率57%。

步骤三

在氮气保护下，将4.2g（13.1mmol）硫酯中间体溶于40mL四氢呋喃中并冷却至0℃。缓慢滴加4.8mL 3mol/L甲基溴化镁溶液反应2.5小时后，加入30mL水。反应液用乙醚萃取三次（每次40mL），无水硫酸钠干燥、过滤，并减压蒸除溶剂。柱层析分离（V(石油醚)∶V(乙酸乙酯)=2∶1），得2.2g无色油状液体，产率75%。

步骤四

取0.53g N-Boc-4-(4-氟苯甲酰基)哌啶溶于10mL二氯甲烷中，并滴入1.2mL浓盐酸。在40℃下搅拌直至TLC检测反应完成，蒸干溶剂后加入10mL二氯甲烷并旋蒸带出多余的盐酸，最终得到化合物4-(4-氟苯甲酰基)哌啶盐酸盐。

反应信息

作为反应物：

描述：

4-(4-氟苯甲酰基)哌啶盐酸盐在 sodium carbonate 作用下，以甲醇为溶剂，反应 4.0h，生成凯他色林

参考文献：

名称：

通过3-（2-氯乙基）-2-，4-（1H，3H）-喹唑啉二酮（2）或二氢-5H-恶唑（2， 3‐b）喹唑啉‐5‐1（1）

摘要：

分别使用等摩尔量的3-（2-氯乙基）-2-，4-（1 H，3 H）-喹唑啉二酮（2）与4-（对氟苯甲酰基）合成酮色林（5）及其盐酸盐（5.HCl））再研究了哌啶（3）和二氢-5 H-恶唑（2,3 - b）喹唑啉-5-酮（1）与4-（对氟苯甲酰基）哌啶（3.HCl）的盐酸盐。2-氨基苯甲酸乙酯与氯甲酸乙酯和乙醇胺的一锅反应得到了3-（2-氯乙基）-2-，4-（1 H，3 H）-喹唑啉二酮（2）（86％），然后在碳酸钠存在下，将其与4-（对氟苯甲酰基）哌啶（3）在乙基甲基酮中回流，得到酮色林的游离碱（87％）。在另一种尝试中，酮色林（非常纯的盐酸盐5.HCl），使用等摩尔量的二氢-5合成ħ恶唑（2,3- b）喹唑啉-5-酮（1）和4-盐酸盐（无溶剂熔融法合成对氟苯甲酰基）哌啶（3.HCl）。因此，在最优化的条件下（180°C和30分钟的反应时间），粉末混合物转化为玻璃状晶体，最初易溶于氯仿，但随时间（2

DOI：

10.1002/jhet.1897
作为产物：

描述：

1-[4-(2,4-二氟苯甲酰基)-哌啶-1-基]-乙酮以盐酸为溶剂，生成 4-(4-氟苯甲酰基)哌啶盐酸盐

参考文献：

名称：

1,5-Disubstituted-1,2-dihydro-2H-1,4-benzodiazepin-2-ones

摘要：

式##STR1##所示的1,5-二取代-1,2-二氢-2H-1,4-苯并二氮杂卓-2-酮，其中R为氢或氟，R1为氢、氟、氯、溴或三氟甲基，且n为2至4，具有抗惊厥活性并可用作抗焦虑剂，已被公开。

公开号：

US04151285A1
作为试剂：

描述：

4-(4-氟苯甲酰基)哌啶盐酸盐、 (Z)-1-(4-chlorobutyl)-4-hydroxyimino-7-methyl-1,4,5,6,7,8-hexahydropyrrolo<2,3-c>azepin-8-one 在 4-(4-氟苯甲酰基)哌啶盐酸盐作用下，以67的产率得到(4Z)-1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-4-hydroxyimino-7-methyl-5,6-dihydropyrrolo[2,3-c]azepin-8-one

参考文献：

名称：

Chem. Pharm. Bull. 1999, 47, 246-256

摘要：

DOI：

点击查看最新优质反应信息

文献信息

[EN] NOVEL 2-PIPERIDIN-1-YL-ACETAMIDE COMPOUNDS FOR USE AS TANKYRASE INHIBITORS<br/>[FR] NOUVEAUX COMPOSÉS 2-PIPERIDIN-1-YL-ACETAMIDE UTILISABLES EN TANT QU'INHIBITEURS DE TANKYRASE

申请人：NOVARTIS AG

公开号：WO2013012723A1

公开（公告）日：2013-01-24

The present invention provides for compounds of formula (I), wherein R1-R5 and L are defined herein. The present invention also provides for pharmaceutical compositions and combinations comprising a compound of formula (I) as well as for the use of such compounds as tankyrase inhibitors and in the treatment of Wnt signaling and tankyrase 1 and 2 signaling related disorders which include, but are not limited to, cancer.

本发明提供了式(I)的化合物，其中R1-R5和L在此处定义。本发明还提供了包含式(I)化合物的药物组合物和组合物，以及将这些化合物用作坦基酶抑制剂以及用于治疗Wnt信号和坦基酶1和2信号相关疾病的用途，包括但不限于癌症。
[EN] 1,4-DISUBSTITUTED PIPERIDINE DERIVATIVES AND THEIR USE AS 11-BETAHSD1 INHIBITORS<br/>[FR] DERIVES DE PIPERIDINE 1,4 DISUBSTITUEE ET LEUR UTILISATION EN TANT QU'INHIBITEURS DE 11-BETAHSD1

申请人：ASTRAZENECA AB

公开号：WO2004033427A1

公开（公告）日：2004-04-22

The use of a compound of formula (I) in the manufacture of a medicament for use in the inhibition of 11βHSD1 is described.

使用式(I)的化合物制造用于抑制11βHSD1的药物。
6,7-dihydro-3-phenyl-1,2-benzisoxazol-4(5h)-ones

申请人：Hoechst-Roussel Pharmaceuticals Incorporated

公开号：US05180834A1

公开（公告）日：1993-01-19

This invention relates to 6,7-dihydro-3-phenyl-1,2-benzisoxazol-4(5H)-ones and -ols of the formula ##STR1## wherein X is ##STR2## or loweralkyl; Y is hydrogen, halogen, loweralkyl, loweralkoxy, trifluoromethyl, nitro or amino; R is H when the bond between the oxygen atom and the carbon atom in question is a single bond; otherwise the dotted line signifies part of a double bond to the oxygen atom; R.sub.1 is hydrogen, loweralkyl or arylloweralkyl; R.sub.2 and R.sub.3 are independently hydrogen, loweralkyl or arylloweralkyl, or R.sub.2 and R.sub.3 taken together with the nitrogen atom form an optionally substituted heterocycle selected from the group consisting of piperidinyl, pyrrolidinyl, morpholinyl, imidazol-1-yl, 1-piperazinyl, said substituents being hydrogen or loweralkyl;4-substituted-1-piperazinyl of the formula ##STR3## R.sub.8 is hydrogen or --OH; R.sub.4 is hydrogen, loweralkoxycarbonyl or aryloxycarbonyl; Z is chlorine, bromine or fluorine; m is an integer of 1 to 4; n is an integer of 1 to 4 or a pharmaceutically acceptable acid addition salt thereof. The compounds of this invention display utility as antipsychotic agents and analgesic agents.

这项发明涉及式的6,7-二氢-3-苯基-1,2-苯并异噁唑-4(5H)-酮和-醇 ##STR1## 其中X是 ##STR2## 或低烷基; Y是氢、卤素、低烷基、低烷氧基、三氟甲基、硝基或氨基; 当氧原子与所讨论的碳原子之间的键为单键时，R为H; 否则虚线表示与氧原子形成双键的一部分; R.sub.1是氢、低烷基或芳基低烷基; R.sub.2和R.sub.3独立地是氢、低烷基或芳基低烷基，或者R.sub.2和R.sub.3与氮原子一起形成从吡哌啉基、吡咯啉基、吗啉基、咪唑-1-基、1-哌嗪基中选取的可选择取代的杂环，所述取代基为氢或低烷基;式的4-取代-1-哌嗪基 ##STR3## R.sub.8是氢或--OH; R.sub.4是氢、低烷氧羰基或芳氧羰基; Z是氯、溴或氟; m是1到4的整数; n是1到4的整数或其药学上可接受的酸盐。本发明的化合物显示出作为抗精神病药物和镇痛药物的效用。
Piperidinylalkyl quinazoline compounds, composition and method of use

申请人：Janssen Pharmaceutica, N.V.

公开号：US04335127A1

公开（公告）日：1982-06-15

Novel quinazoline derivatives, comprising in the heterocyclic part of their quinazoline nucleus at least one carbonyl or thiocarbonyl group and a particularly substituted piperidinyl-alkyl side chain, said compounds being potent serotonin-antagonists.

新型喹唑啉衍生物，在其喹唑啉核的杂环部分至少含有一个羰基或硫代羰基基团和一个特异取代的哌啶基烷基侧链，所述化合物是有效的5-羟色胺拮抗剂。
6,7-dihydro-3-phenyl-1,2-benzisoxazol-4(5H)-ones and -ols, compositions

申请人：Hoechst-Roussel Pharmaceuticals Incorporated

公开号：US05114936A1

公开（公告）日：1992-05-19

This invention relates to 6,7-dihydro-3-phenyl-1,2-benzisoxazol-4(5H)-ones and -ols of the formula ##STR1## wherein X is (Y) ##STR2## or loweralkyl; Y is hydrogen, halogen, loweralkyl, loweralkoxy, trifluoromethyl, nitro or amino; R is H when the bond between the oxygen atom and the carbon atom in question is a single bond; otherwise the dotted line signifies part of a double bond to the oxygen atom; R.sub.1 is hydrogen, loweralkyl or arylloweralkyl; R.sub.2 and R.sub.3 are independently hydrogen, lower alkyl or arylloweralkyl, or R.sub.2 and R.sub.3 taken together with the nitogen atom form an optionally substituted heterocycle selected from the group consisting of piperidinyl, pyrrolidinyl, morpholinyl, imidazol-1-yl, 1-piperazinyl, said substituents being hydrogen or loweralkyl; 4-substituted-1-piperazinyl of the formula ##STR3## where R.sub.6 is loweralkyl, aryl, arylloweralkyl, ##STR4## 2-pyrimidyl, ##STR5## 2-pyridinyl of the formula ##STR6## or 4-pyridinyl of the formula ##STR7## 4-substituted-1-piperidinyl of the formula ##STR8## wherein R.sub.7 is hydrogen, loweralkyl, aryl, arylloweralkyl, 2-pyridinyl of the formula ##STR9## 4-pyridinyl of the formula ##STR10## 2-pyrimidinyl of the formula ##STR11## arylcarbonyl, ##STR12## R.sub.8 is hydrogen or --OH; R.sub.4 is hydrogen, loweralkoxycarbonyl or aryloxycarbonyl; Z is chlorine, bromine or fluorine; m is an integer of 1 to 4; n is an integer of 1 to 4 or a pharmaceutically acceptable acid addition salt thereof and where applicable the geometric and optical isomers and racemic mixtures thereof. The compounds of this invention display utility as antipsychotic agents and analgesic agents.

这项发明涉及式子##STR1##的6,7-二氢-3-苯基-1,2-苯并异噁唑酮和醇，其中X是(Y) ##STR2## 或低烷基；Y是氢、卤素、低烷基、低烷氧基、三氟甲基、硝基或氨基；当氧原子与所讨论的碳原子之间的键为单键时，R为H；否则虚线表示与氧原子形成双键的一部分；R.sub.1是氢、低烷基或芳基低烷基；R.sub.2和R.sub.3独立地是氢、低烷基或芳基低烷基，或者R.sub.2和R.sub.3与氮原子一起形成从吡哌啉基、吡咯啉基、吗啉基、咪唑-1-基、1-哌嗪基中选取的可选择取代的杂环，所述取代基为氢或低烷基；式子##STR3##的4-取代-1-哌嗪基，其中R.sub.6是低烷基、芳基、芳基低烷基，##STR4## 2-嘧啶基，##STR5## 式子##STR6##的2-吡啶基或式子##STR7##的4-吡啶基，式子##STR8##的4-取代-1-哌啶基，其中R.sub.7是氢、低烷基、芳基、芳基低烷基，式子##STR9##的2-吡啶基，式子##STR10##的4-吡啶基，式子##STR11##的2-嘧啶基，芳基羰基，##STR12## R.sub.8是氢或--OH；R.sub.4是氢、低烷氧羰基或芳氧羰基；Z是氯、溴或氟；m是1到4的整数；n是1到4的整数或其药学上可接受的酸盐，如适用，其几何和光学异构体和外消旋混合物。本发明的化合物显示出作为抗精神病药物和镇痛药物的效用。

4-(4-氟苯甲酰基)哌啶盐酸盐 | 25519-78-2

物质功能分类

分子结构分类

物化性质

计算性质

安全信息

SDS

制备方法与用途

反应信息

文献信息

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