1-[4,4-双(4-氟苯基)丁基]哌嗪 | 5631-35-6

• 物质功能分类: 医药中间体 - 杂环化合物 - 哌嗪类化合物
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 1-[4,4-双(4-氟苯基)丁基]哌嗪
• 英文名称: 1-[4,4-bis(4-fluorophenyl)butyl]piperazine
• CAS: 5631-35-6
• 化学式: C₂₀H₂₄F₂N₂
• 分子量: 330.421
• InChiKey: XMRZXPIHMZRNQC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  24
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  15.3
• 氢给体数：
  1
• 氢受体数：
  4

SDS

Name:	1-[4 4-Bis(4-fluorophenyl)butyl]piperazine Material Safety Data Sheet
Synonym:	None
CAS:	5631-35-6

Section 1 - Chemical Product MSDS Name:1-[4 4-Bis(4-fluorophenyl)butyl]piperazine Material Safety Data Sheet
Synonym:None

---

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
5631-35-6	1-[4,4-Bis(4-fluorophenyl)butyl]pipera	100	227-070-7

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

---

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

---

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. Wash clothing before reuse.
Ingestion:
If victim is conscious and alert, give 2-4 cupfuls of milk or water.
Never give anything by mouth to an unconscious person. Get medical aid.
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:

---

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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate 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. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

---

Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Wash hands before eating. Use with adequate ventilation. Minimize dust generation and accumulation.
Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

---

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# 5631-35-6: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

---

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: 205 - 206 deg C @ 1.20mm Hg
Freezing/Melting Point: 79 - 83 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: C20H24F2N2
Molecular Weight: 330.41

---

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, strong oxidants.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported.

---

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 5631-35-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-[4,4-Bis(4-fluorophenyl)butyl]piperazine - 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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

---

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 5631-35-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 5631-35-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 5631-35-6 is not listed on the TSCA inventory.
It is for research and development use only.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  1-[4,4-双(4-氟苯基)丁基]哌嗪 在 potassium iodide 、 potassium carbonate 作用下， 以 N-甲基乙酰胺 、 乙醇 为溶剂， 生成 1-[2-(1-ethyl-3,4-dihydro-6-methoxy-1H-2-benzopyran-1-yl)ethyl]-4-[4,4-bis(4-fluorophenyl)butyl]piperazine (Z)-2-butenedioate
  参考文献：
  名称：

  Isochromane derivatives

  摘要：

  该发明涉及一种异色满烷衍生物，其具有一般式I ##STR1## 其中R.sub.1是独立选自氢、羟基、烷基（1-4 C）、烷氧基（1-4 C）、卤素或CF.sub.3的1-4个取代基，或作为两个相邻取代基一起是一个亚甲二氧基基团；R.sub.2是独立选自氢、羟基、烷基（1-4 C）、烷氧基（1-4 C）、卤素或CF.sub.3的1-4个取代基，或作为两个相邻取代基一起是一个亚甲二氧基基团；R.sub.3是独立选自氢、羟基、烷基（1-4 C）、烷氧基（1-4 C）、卤素或CF.sub.3的1-4个取代基，或作为两个相邻取代基一起是一个亚甲二氧基基团；R.sub.4选自氢或烷基（1-4 C）；A是键或具有1-6个碳原子的烷基或烷基亚甲基基团；当Y是键时，B是具有1-6个碳原子的烷基或烷基亚甲基基团，或当Y是从O、S或NR.sub.5中选取的基团时，B是具有2-6个碳原子的烷基基团；X是CH或N；R.sub.5选自氢或烷基（1-4 C）；或其药学上可接受的盐。这些化合物可用于治疗心绞痛、心律失常、心肌病、中风和心肌梗塞。

  公开号：

  US05238939A1
• 作为产物：
  描述：

  1,1'-(4-溴丁亚基)二[4-氟苯] 在 氢氧化钾 作用下， 以 乙醇 为溶剂， 反应 8.5h， 生成 1-[4,4-双(4-氟苯基)丁基]哌嗪
  参考文献：
  名称：

  Tricyclic potential neuroleptics: 2-chloro-11-[4-(4-fluoroaralkyl)piperazino]-10,11-dihydrodibenzo[b,f]thiepins and related compounds

  摘要：

  用4-氟苄基溴、2-(4-氟苯基)乙基溴和4,4-双(4-氟苯基)丁基溴对1-乙氧羰基哌嗪进行烷基化反应，得到了羰酸酯IIa、IIb和IIf。通过1-(2-氯乙基)-4-乙氧羰基哌嗪与4-氟苯酚和4-氟硫酚反应，还得到了两种类似的化合物(IIc、IId)。羰酸酯IIa-f的水解产生哌嗪衍生物IIIa-f，通过与2,11-二氯-10,11-二氢二苯并[b,f]噻吩的取代反应得到了目标化合物。制备的化合物中，只有氟苯乙基衍生物Ib和氟苯甲酰丙基衍生物Ie保持了神经类药物的特性，即具有明显的中枢抑制和僵直活性。

  DOI：

  10.1135/cccc19803182

文献信息

• Novel benzothiazinone derivatives, processes for their preparation,
  申请人：Hoechst Aktiengesellschaft

  公开号：US04831028A1

  公开（公告）日：1989-05-16

  Benzothiazinone derivatives I ##STR1## with R.sup.1 and R.sup.4 being H, alkyl, alkoxy, Hal, CF.sub.3, NO.sub.2, OH, acetamido or amino, R.sup.2 being H, (cyclo)alk(en)yl, cycloalkylakyl, phenyl or phenylalkyl, A being (CH.sub.2).sub.m O(CH.sub.2).sub.n, (CH.sub.2).sub.p --CH(OH)--CH.sub.2).sub.q, (CH.sub.2).sub.p --CH(OCH.sub.3)--(CH.sub.2).sub.q, or (CH.sub.2).sub.r OCH.sub.2 --CO-- and (CH.sub.2).sub.s --CO--, R.sup.5 being NR(6)R(7) or certain cyclic amines, show a calcium-antagonistic action. They are obtained, inter alia, from II ##STR2## by reaction with III ##STR3## A and B are same or different and are lower alkylene having 1 to 6 carbon atoms; and n is 3 to 4.

  苯并噻唑酮衍生物I，其中R.sup.1和R.sup.4为H，烷基，烷氧基，卤素，CF.sub.3，NO.sub.2，OH，乙酰胺基或氨基，R.sup.2为H，(环)烷(烯)基，环烷基烷基，苯基或苯基烷基，A为(CH.sub.2).sub.m O(CH.sub.2).sub.n，(CH.sub.2).sub.p --CH(OH)--CH.sub.2).sub.q，(CH.sub.2).sub.p --CH(OCH.sub.3)--(CH.sub.2).sub.q，或(CH.sub.2).sub.r OCH.sub.2 --CO--和(CH.sub.2).sub.s --CO--，R.sup.5为NR(6)R(7)或某些环胺，表现出钙拮抗作用。它们可以通过与II的反应从II中获得，其中II为##STR2##，与III的反应##STR3##，A和B相同或不同，是具有1至6个碳原子的低碳烷基；n为3至4。
• 1-piperazinocarboxylates and pharmaceutical compositions containing them
  申请人：——

  公开号：US04624953A1

  公开（公告）日：1986-11-25

  Compounds having the general formula ##STR1## as herein defined and pharmaceutically acceptable acid addition salts thereof. Pharmaceutical compositions containing said compounds. Methods of treatment of humans and animals by such compounds and compositions.

  具有一般式##STR1##的化合物及其药学上可接受的酸盐。含有上述化合物的药物组合物。使用这些化合物和组合物治疗人类和动物的方法。
• [EN] BICYCLIC DERIVATIVES FOR USE IN THE TREATMENT OF ANDROGEN RECEPTOR ASSOCIATED CONDITIONS<br/>[FR] DÉRIVÉS BICYCLIQUES DESTINÉS À ÊTRE UTILISÉS DANS LE TRAITEMENT D'AFFECTIONS ASSOCIÉES AU RÉCEPTEUR DES ANDROGÈNES
  申请人：ASTRAZENECA AB

  公开号：WO2009081197A1

  公开（公告）日：2009-07-02

  The invention concerns bicyclic compounds of Formula (I), wherein the integers X1, X2, X3, Ring A, R4, R5 and m are as defined in the description. The present invention also relates to processes for the preparation of such compounds, pharmaceutical compositions containing them and their use in the manufacture of a medicament for use in the prevention or treatment of androgen-receptor associated conditions.

  该发明涉及式(I)的双环化合物，其中整数X1、X2、X3、环A、R4、R5和m的定义如描述中所示。本发明还涉及制备这些化合物的方法、含有它们的药物组合物以及它们在制备用于预防或治疗雄激素受体相关疾病的药物中的应用。
• Bisphenylalkylpiperazine derivatives, a method of their preparation and
  申请人：——

  公开号：US04937245A1

  公开（公告）日：1990-06-26

  A compound having the formula (I) or a pharmaceutically acceptable salt thereof: ##STR1## wherein all the symbols are defined in the specification; having valuable pharmaceutical properties, useful for the treatment of mental disorders, such as psychoses, depression and anxiety.

  具有化学式(I)或其药用可接受的盐的化合物：##STR1##其中所有符号在规范中定义；具有有价值的药用性能，可用于治疗精神障碍，如精神病、抑郁症和焦虑症。
• Diphenylbutyl-1-acylpiperazines
  申请人：——

  公开号：US04492698A1

  公开（公告）日：1985-01-08

  Novel compounds of the formula ##STR1## wherein R' is selected from the group consisting of alkyl straight or branch chained having from 2 to 10 carbon atoms, cycloalkyl having from 3 to 8 carbon atoms, aralkyl having from 7 to 9 carbon atoms, phenyl and substituted phenyl wherein the substituents of the substituted phenyl are selected from the group consisting of one to three F, Cl, Br, lower alkyl having from 1 to 5 carbon atoms, lower alkoxy having from 1 to 5 carbon atoms, alkylenedioxy having from 1 to 3 carbon atoms, --CF.sub.3 and --CN and pharmaceutically acceptable salts thereof which have been found to have utility for therapeutic treatment of mental disorders by reducing anti-aggressive behavior and a process for making the compounds.

  该公式的新化合物为##STR1##其中R'从下列组中选择：由2到10个碳原子的直链或支链烷基，由3到8个碳原子的环烷基，由7到9个碳原子的芳基，苯基和取代苯基，其中取代苯基的取代基选择自下列组：一到三个F，Cl，Br，由1到5个碳原子的低烷基，由1到5个碳原子的低烷氧基，由1到3个碳原子的烷二氧基，--CF.sub.3和--CN及其药学上可接受的盐，已发现这些化合物在治疗精神疾病中具有降低反攻击行为的效用，并提供了制备这些化合物的方法。