N-苄基-4-氰基-4-(1-哌啶)-哌啶 - CAS号 84254-97-7

物化性质

熔点：

103-106°C
沸点：

415.96°C (rough estimate)
密度：

0.9805 (rough estimate)
溶解度：

可溶于氯仿（少许）、甲醇（少许）
LogP：

2 at pH9
稳定性/保质期：

遵照规定使用和储存，则不会分解。

计算性质

辛醇/水分配系数(LogP)：

2.8
重原子数：

21
可旋转键数：

3
环数：

3.0
sp3杂化的碳原子比例：

0.61
拓扑面积：

30.3
氢给体数：

0
氢受体数：

3

安全信息

海关编码：

2933399090
包装等级：

III
危险类别：

6.1
危险性防范说明：

P201,P273,P280,P301+P310,P308+P313
危险品运输编号：

2811
危险性描述：

H301,H317,H341,H411
储存条件：

存放于0至6℃阴凉干燥处

SDS

SDS：02b4197f4f720b09611a1513450d54a1

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Name:	N-Benzyl-4-cyano-4-(1-piperidino)-piperidine Material Safety Data Sheet
Synonym:	1'-(Phenylmethyl)-(1,4'-bipiperidine)-4'-carbonitril
CAS:	84254-97-7

Section 1 - Chemical Product MSDS Name:N-Benzyl-4-cyano-4-(1-piperidino)-piperidine Material Safety Data Sheet
Synonym:1'-(Phenylmethyl)-(1,4'-bipiperidine)-4'-carbonitril

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
84254-97-7	N-Benzyl-4-cyano-4-(1-piperidino)-pipe		282-544-0

Hazard Symbols: T
Risk Phrases: 25

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Toxic if swallowed.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
No information regarding eye irritation and other potential effects was found.
Skin:
No information regarding skin irritation and other potential effects was found.
Ingestion:
The toxicological properties of this substance have not been fully investigated.
Inhalation:
The toxicological properties of this substance have not been fully investigated.
Chronic:
Not available.

Section 4 - FIRST AID MEASURES
Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately.
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
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 immediately.
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.
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:
Wash thoroughly after handling. Use only in a well-ventilated area.
Avoid contact with eyes, skin, and clothing. Avoid ingestion and inhalation.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 84254-97-7: 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:
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: 103 - 105 deg C
Autoignition Temperature: 270 deg C ( 518.00 deg F)
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: 2 G/L (20C)
Specific Gravity/Density:
Molecular Formula:
Molecular Weight: 283.40

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Not available.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 84254-97-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
N-Benzyl-4-cyano-4-(1-piperidino)-piperidine - 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
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
IMO
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
RID/ADR
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing group: III

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: T
Risk Phrases:
R 25 Toxic if swallowed.
Safety Phrases:
S 28A After contact with skin, wash immediately with
plenty of water.
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# 84254-97-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 84254-97-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 84254-97-7 is not listed on the TSCA inventory.
It is for research and development use only.

SECTION 16 - ADDITIONAL INFORMATION
N/A

上下游信息

上游原料

中文名称英文名称 CAS号化学式分子量

1苄基-4-氰基-4-羟基哌啶 1-benzyl-4-hydroxypiperidine-4-carbonitrile 6094-60-6 C₁₃H₁₆N₂O 216.283

中文名称	英文名称	CAS号	化学式	分子量
1苄基-4-氰基-4-羟基哌啶	1-benzyl-4-hydroxypiperidine-4-carbonitrile	6094-60-6	C₁₃H₁₆N₂O	216.283

下游产品

中文名称	英文名称	CAS号	化学式	分子量
1'-(苯基甲基)-[1,4'-联哌啶]-4'-甲酰胺	1'-benzyl-octahydro-[1,4']bipyridinyl-4'-carboxylic acid amide	1762-50-1	C₁₈H₂₇N₃O	301.432
——	1'-(phenylmethyl)-[1,4']bipiperidinyl-4'-carboxylic acid	726185-53-1	C₁₈H₂₆N₂O₂	302.417
——	N-methyl-1-benzyl-4-(piperidin-1-yl)piperidine-4-carboxamide	476013-10-2	C₁₉H₂₉N₃O	315.459
——	N,N-dimethyl-1-benzyl-4-(piperidin-1-yl)piperidine-4-carboxamide	476013-09-9	C₂₀H₃₁N₃O	329.486

反应信息

作为反应物：

描述：

N-苄基-4-氰基-4-(1-哌啶)-哌啶在硫酸、水、氨作用下，以水为溶剂，反应 18.0h，以29%的产率得到1'-(phenylmethyl)-[1,4']bipiperidinyl-4'-carboxylic acid

参考文献：

名称：

Carboxylic acids and the esters thereof, pharmaceutical compositions thereto and processes for the preparation thereof

摘要：

本发明涉及通式1的羧酸和酯，其中Ar、R、R1、X1、X3、X4、Y和Y1如权利要求1中所定义，其互变异构体、顺反异构体、对映体、其混合物及其盐，特别是其与无机或有机酸或碱的生理上可接受的盐，含有这些化合物的药物组合物，其用途和制备方法，以及其用于抗体的生产和纯化以及在放射免疫测定和酶联免疫吸附测定中作为标记化合物以及在神经递质研究中作为诊断或分析辅助工具的用途。

公开号：

US20040192729A1
作为产物：

描述：

N-苄基哌啶酮、哌啶盐酸盐以甲醇、水为溶剂，生成 N-苄基-4-氰基-4-(1-哌啶)-哌啶

参考文献：

名称：

Substituted heterocyclic compounds method of preparing them and

摘要：

本发明涉及具有通式##STR1##的化合物，其中：A是选自以下二价基团：A.sub.1) --O--CO-- A.sub.2) --CH.sub.2 --O--CO-- A.sub.3) --O--CH.sub.2 --CO-- A.sub.4) --O--CH.sub.2 --CH.sub.2 -- A.sub.5) --N(R.sub.1)--CO-- A.sub.6) --N(R.sub.1)--CO--CO-- A.sub.7) --N(R.sub.1)--CH.sub.2 --CH.sub.2 -- A.sub.8) --O--CH.sub.2 -- 其中：R.sub.1 是氢或(C.sub.1 -C.sub.4)-烷基；且Am是含氮杂环。

公开号：

US05780466A1

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文献信息

Dual NK2/NK3-antagonists, pharmaceutical compositions comprising them, and processes for their preparation

申请人：Jasserand Daniel

公开号：US20070219214A1

公开（公告）日：2007-09-20

Dual NK2/NK3-antagonists corresponding to formula I: and physiologically compatible salts of such compounds in which X and R1 to R5 have specific defined meanings, pharmaceutical compositions containing such compounds, methods of using such compounds to treat or inhibit disorders mediated by tachykinin receptors, and a process for preparing such compounds.

对应于公式I的双NK2/NK3拮抗剂，以及具有特定定义含义的X和R1至R5的生理兼容盐，含有这种化合物的药物组合物，使用这种化合物治疗或抑制由速激肽受体介导的疾病的方法，以及制备这种化合物的过程。
Novel piperidinecarboxamide derivatives, method for preparing same and pharmaceutical compositions containing same

申请人：——

公开号：US20040180890A1

公开（公告）日：2004-09-16

The invention relates to compounds of formula: 1 as well as their salts with inorganic or organic acids, their solvates and/or their hydrates, which exhibit a very high affinity both for the human NK 2 receptors for neurokinin A and for the human NK 3 receptors for neurokinin B and are antagonists of the said receptors. The invention also relates to their method of preparation, the pharmaceutical compositions containing them and their use for the preparation of medicaments.

该发明涉及以下结构的化合物：1，以及它们与无机或有机酸的盐、它们的溶剂合物和/或水合物，这些化合物对人类NK2受体和人类NK3受体表现出极高的亲和力，是这些受体的拮抗剂。该发明还涉及它们的制备方法、含有它们的药物组合物以及它们用于制备药物的用途。
[EN] SUBSTITUTED HETEROCYCLIC COMPOUNDS, PREPARATION METHOD THEREFOR AND PHARMACEUTICAL COMPOSITIONS CONTAINING SAME<br/>[FR] COMPOSES HETEROCYCLIQUES SUBSTITUES, PROCEDE POUR LEUR PREPARATION ET COMPOSITIONS PHARMACEUTIQUES LES CONTENANT

申请人：SANOFI

公开号：WO1996023787A1

公开（公告）日：1996-08-08

(EN) Compounds of formula (I), wherein A is a bivalent radical selected from: A1)-O-CO-, A2)-CH2-O-CO-, A3)-O-CH2-CO-, A4)-O-CH2-CH2-, A5-N(R1)-CO-, A6)-N(R1)-CO-CO-, A7)-N(R1)-CH2-CH2-, A8)-O-CH2-, where R1 is hydrogen or C1-4alkyl, and Am is a heterocyclic nitrogen ring, are provided for use as neurokinin receptor antagonists.(FR) L'invention a pour objet des composés de formula (I) dans laquelle A représente un radical bivalent choisi parmi: A1)-O-CO-, A2)-CH2-O-CO-, A3)-O-CH2-CO-, A4)-O-CH2-CH2-, A5-N(R1)-CO-, A6)-N(R1)-CO-CO-, A7)-N(R1)-CH2-CH2-, A8)-O-CH2-, dans lesquels R1 représente un hydrogène ou un (C1-C4)alkyle, Am représente un hétérocyclique azoté. Application: antagonistes des récepteurs des neurokinines.

化合物的式子为（I），其中A是双价基团，选择自：A1）-O-CO-，A2）-CH2-O-CO-，A3）-O-CH2-CO-，A4）-O-CH2-CH2-，A5-N（R1）-CO-，A6）-N（R1）-CO-CO-，A7）-N（R1）-CH2-CH2-，A8）-O-CH2-，其中R1表示氢或C1-4烷基，而Am是一个杂环氮环，用作神经激肽受体拮抗剂。
Novel human NK3 receptor-selective antagonist compounds, method for obtaining them and pharmaceutical compositions containing them

申请人：——

公开号：US20040220223A1

公开（公告）日：2004-11-04

Compounds of formula (I), a method for obtaining them and pharmaceutical compositions containing them are described. The compounds are useful as human NK 3 receptor antagonists.

本文描述了化学式（I）的化合物，获得它们的方法以及含有它们的药物组合物。这些化合物可用作人类NK3受体拮抗剂。
Substituted heterocyclic compounds and pharmaceutical compositions in

申请人：Sanofi

公开号：US05641777A1

公开（公告）日：1997-06-24

The invention relates to neurokinin receptor antagonist compounds of the formula ##STR1## in which: A is a divalent radical selected from: A.sub.1) --O--CO-- A.sub.2) --CH.sub.2 --O--CO-- A.sub.3) --O--CH.sub.2 --CO-- A.sub.4) --O--CH.sub.2 --CH.sub.2 -- A.sub.5) --N(R.sub.1)--CO-- A.sub.6) --N(R.sub.1)--CO--CO-- A.sub.7) --N(R.sub.1)--CH.sub.2 --CH.sub.2 -- A.sub.8) --O--CH.sub.2 -- in which: R.sub.1 is a hydrogen or a (C.sub.1 -C.sub.4)-alkyl; and Am is a nitrogen-containing heterocycle APPLICATION: Neurokinin receptor antagonists.

本发明涉及公式为##STR1##的神经激肽受体拮抗剂化合物，其中：A是二价基团，选自：A.sub.1) --O--CO-- A.sub.2) --CH.sub.2 --O--CO-- A.sub.3) --O--CH.sub.2 --CO-- A.sub.4) --O--CH.sub.2 --CH.sub.2 -- A.sub.5) --N(R.sub.1)--CO-- A.sub.6) --N(R.sub.1)--CO--CO-- A.sub.7) --N(R.sub.1)--CH.sub.2 --CH.sub.2 -- A.sub.8) --O--CH.sub.2 -- 其中：R.sub.1是氢或（C.sub.1-C.sub.4）-烷基；Am是含氮杂环。应用：神经激肽受体拮抗剂。

N-苄基-4-氰基-4-(1-哌啶)-哌啶 | 84254-97-7

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

上下游信息

反应信息

文献信息

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