1-苄基-4-氰基-4-苯基哌啶盐酸盐 | 56243-25-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 中文名称: 1-苄基-4-氰基-4-苯基哌啶盐酸盐
• 中文别名: 1-苯甲基-4-氰-4-苯基哌啶盐酸盐；1-苯甲基-4-氰-4-苯基哌啶；N-苄基-4-氰基-4-苯基哌啶氢氯酸盐；1-苄基-4-氰基-4-苯基哌啶；1-苄基-4-氰基-4-苯基哌啶氢氯酸盐
• 英文名称: 1-benzyl-4-cyano-4-phenylpiperidine
• 英文别名: 1-benzyl-4-phenyl-piperidine-4-carbonitrile；4-cyano-N-benzyl-4-phenylpiperidine；4-phenyl-4-cyano-1-benzyl-piperidine；1-benzyl-4-phenyl-4-cyanopiperidine；1-Benzyl-4-phenyl-piperidin-4-carbonitril；4-phenyl-1-(phenylmethyl)-4-piperidinecarbonitrile；1-N-Benzyl-4-phenyl-4-cyanopiperidine；1-Benzyl-4-phenylpiperidine-4-carbonitrile
• CAS: 56243-25-5
• 化学式: C₁₉H₂₀N₂
• mdl: MFCD00044826
• 分子量: 276.381
• InChiKey: AUBONLVMDCVPQE-UHFFFAOYSA-N

物化性质

• 熔点：
  250-259°C
• 沸点：
  430.4±45.0 °C(Predicted)
• 密度：
  1.12±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  21
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.315
• 拓扑面积：
  27
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险类别码：
  R20/21/22
• 海关编码：
  2933399090
• 安全说明：
  S45
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  室温且干燥

SDS

Name:	1-Benzyl-4-Cyano-4-Phenylpiperidine Hydrochloride 99+% Material Safety Data Sheet
Synonym:	4-Phenyl-1-(Phenylmethyl)-4-Piperidinecarbonitrile
CAS:	56243-25-5

Section 1 - Chemical Product MSDS Name:1-Benzyl-4-Cyano-4-Phenylpiperidine Hydrochloride 99+% Material Safety Data Sheet
Synonym:4-Phenyl-1-(Phenylmethyl)-4-Piperidinecarbonitrile

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
56243-25-5	1-Benzyl-4-Cyano-4-Phenylpiperidine Hy	99+	unlisted

Hazard Symbols: XN
Risk Phrases: 20/21/22

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be metabolized to cyanide which in turn acts by inhibiting cytochrome oxidase impairing cellular respiration.
Ingestion:
May cause irritation of the digestive tract. May cause cardiac disturbances. The toxicological properties of this substance have not been fully investigated. May cause central nervous system depression.
Metabolism may release cyanide, which may result in headache, dizziness, weakness, collapse, unconsciousness and possible death.
Ingestion may result in symptoms similar to cyanide poisoning which is characterized by asphyxiation.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. May cause cardiac abnormalities. May be metabolized to cyanide which in turns act by inhibiting cytochrome oxidase impairing cellular respiration.
Inhalation may result in symptoms similar to cyanide poisoning which include tachypnea, hyperpnea (abnormally rapid or deep breathing), and dyspnea (labored breathing) followed rapidly by respiratory depression. Pulmonary edema may occur. Inhalation at high concentrations may cause CNS depression and asphixiation.
Chronic:
No information found. May be metabolized to cyanide which in turn acts by inhibiting cytochrome oxidase impairing cellular respiration. Chronic exposure to cyanide solutions may lead to the development of a "cyanide" rash, characterized by itching, and by macular, papular, and vesicular eruptions, and may be accompanied by secondary infections. Exposure to small amounts of cyanide compounds over long periods of time is reported to cause loss of appetite, headache, weakness, nausea, dizziness, and symptoms of irritation of the upper respiratory tract and eyes.

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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.
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:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Remove from exposure and move to fresh air immediately. If breathing is difficult, give oxygen. Get medical aid. Do NOT use mouth-to-mouth resuscitation. If breathing has ceased apply artificial respiration using oxygen and a suitable mechanical device such as a bag and a mask.
Notes to Physician:
May be partially metabolized to cyanide in the body.
Antidote: Always have a cyanide antidote kit on hand when working with cyanide compounds. Get medical advice to use.

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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. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
Use agent most appropriate to extinguish fire. For small fires, use dry chemical, carbon dioxide, or water spray. For large fires, use dry chemical, carbon dioxide, alcohol-resistant foam, or water spray.

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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.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. 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:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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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 process enclosure, local exhaust ventilation, or other engineering controls to control airborne levels.
Exposure Limits CAS# 56243-25-5: 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 minimize contact with skin.
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.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Powder
Color: very light beige
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 250.00 - 259.00 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: C19H20N2.HCl
Molecular Weight: 312.83

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

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 56243-25-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-Benzyl-4-Cyano-4-Phenylpiperidine Hydrochloride - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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

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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

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
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# 56243-25-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 56243-25-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 56243-25-5 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  1-苄基-4-氰基-4-苯基哌啶盐酸盐 在 乙醇 、 硫酸 、 钯 作用下， 生成 去甲哌替啶
  参考文献：
  名称：

  Eisleb, Chemische Berichte, 1941, vol. 74, p. 1433,1449

  摘要：

  DOI：
• 作为产物：
  描述：

  4-羟基-2-(2-羟基乙基)-2-苯基丁腈 在 氯化亚砜 、 乙醇 、 N,N-二乙基苯胺 作用下， 生成 1-苄基-4-氰基-4-苯基哌啶盐酸盐
  参考文献：
  名称：

  US2398575

  摘要：

  公开号：

文献信息

• Substituted pyrrolidin-3-yl-alkyl-piperidines
  申请人：Merrell Pharmaceuticals Inc.

  公开号：US05635510A1

  公开（公告）日：1997-06-03

  The present invention relates to substituted pyrrolidinyl-3-yl-alkyl-piperidines, their stereoisomers, and pharmaceutically acceptable salts thereof and processes for preparation of the same. The compounds of the present invention are useful in their pharmacological activities such as tachykinin antagonism, especially substance P and neurokinin A antagonism, and the like. Compounds having the property of tachykinin antagonism are indicated for conditions associated with neurogenic inflammation and other diseases described herein.

  本发明涉及取代吡咯啉基-3-基-烷基-哌啶、其立体异构体和药学上可接受的盐以及其制备方法。本发明的化合物在药理活性方面具有用途，如快速激肽拮抗作用，特别是物质P和神经激肽A的拮抗作用等。具有快速激肽拮抗性质的化合物适用于与神经源性炎症和本文所述的其他疾病相关的情况。
• Heterocyclic potassium channel inhibitors
  申请人：Merck & Co., Inc.

  公开号：US06303637B1

  公开（公告）日：2001-10-16

  The present invention relates to a class of heterocyclic compounds of Formula I that are useful as potassium channel inhibitors to treat autoimmune disorders, cardiac arrhythmias, and the like.

  本发明涉及一类异环化合物，其化学式为I，可用作钾通道抑制剂，用于治疗自身免疫性疾病、心律失常等。
• Bicyclic pyrimidin-5-one derivatives
  申请人：Janssen Pharmaceutica N.V.

  公开号：US04443451A1

  公开（公告）日：1984-04-17

  Novel 5H-thiazolo- and 5H-1,3,4-thiadiazolo[3,2-a]pyrimidin-5-one and 3,4-dihydro-2H,6H-pyrimido[2,1-b] [1,3]-thiazin-6-one derivatives, which compounds are useful psychotropic agents.

  新型5H-噻唑并[3,2-a]嘧啶-5-酮和5H-1,3,4-噻二唑并[3,2-a]嘧啶-5-酮以及3,4-二氢-2H,6H-嘧啶并[2,1-b][1,3]-噻嗪-6-酮衍生物，这些化合物是有用的精神药物。
• Substituted heterocyclic compounds method of preparing them and
  申请人：Sanofi

  公开号：US05780466A1

  公开（公告）日：1998-07-14

  The invention relates to 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.

  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。
• THIOPHENE-2-CARBOXAMIDE DERIVATIVES, PREPARATION THEREOF AND THERAPEUTIC USE THEREOF
  申请人：Barth Francis

  公开号：US20110183960A1

  公开（公告）日：2011-07-28

  The subject matter of the invention is compounds corresponding to formula (I), in which: R 1 and R 2 , together with the nitrogen atom to which they are attached, constitute a saturated heterocyclic radical containing from 4 to 7 atoms, which is preferably substituted; one of the two substituents R 3 and R 6 is a group Y-A-R 9 ; Y is an oxygen atom or an —S(O) n′ —, or —OSO 2 group; A is an unsubstituted (C 1 -C 4 ) alkylene group; R 9 is an —OR 19 , —CH 3 , —NR 19 R 20 , —CONR 19 R 20 , —NR 15 COR 19 , —S(O) n R 21 , or —NR 13 SO 2 R 21 group; —R 10 is a hydrogen atom or a (C 1 -C 4 ) alkyl group. The present invention also relates to the methods of preparation and the therapeutic uses of the compounds of formula (I).

  本发明涉及与式（I）相对应的化合物，其中：R1和R2与它们连接的氮原子一起构成一个饱和的杂环基团，含有4到7个原子，最好是取代的；两个取代基R3和R6中的一个是一个Y-A-R9基团；Y是氧原子或-S(O)n′-或-OSO2基团；A是未取代的（C1-C4）烷基基团；R9是-OR19，-CH3，-NR19R20，-CONR19R20，-NR15COR19，-S(O)nR21或-NR13SO2R21基团；-R10是氢原子或（C1-C4）烷基基团。本发明还涉及制备方法和化合物（I）的治疗用途。