盐酸苯哌醇 | 1798-50-1

• 物质功能分类: 分析化学 - 标准品 - 药典标准品和杂质标准品
• 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: 盐酸苯哌醇
• 中文别名: 二苯哌啶甲醇盐酸盐；二苯基哌啶酮；Α,Α-二苯基-4-哌啶甲醇盐酸盐；alpha,alpha-二苯基-4-哌啶甲醇盐酸盐；ALPHA,ALPHA-二苯基-4-哌啶甲醇盐酸盐
• 英文名称: azacyclonol hydrochloride
• 英文别名: diphenyl(piperidin-4-yl)methanol hydrochloride；α,α-diphenyl-4-piperidinomethanol hydrochloride；α,α-diphenyl-4-piperidinemethanol hydrochloride；diphenyl-[4]piperidyl-methanol; hydrochloride；α,α-diphenylpiperidine-4-methanol hydrochloride；Diphenyl(4-piperidinyl)methanol; hydron; chloride；diphenyl(piperidin-4-yl)methanol;hydron;chloride
• CAS: 1798-50-1
• 化学式: C₁₈H₂₁NO*ClH
• 分子量: 303.832
• InChiKey: LBRAWKGGVUCSOX-UHFFFAOYSA-N

物化性质

• 熔点：
  270-281 °C
• 稳定性/保质期：

  在常温常压下保持稳定，应避免与不相容的材料接触。

计算性质

• 辛醇/水分配系数(LogP)：
  3.34
• 重原子数：
  21
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  32.3
• 氢给体数：
  3
• 氢受体数：
  2

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• 海关编码：
  2933399090
• 危险类别：
  IRRITANT
• 安全说明：
  S24/25

SDS

Name:	Alpha Alpha-Diphenyl-4-Piperidinomethanol Hydrochloride 98%(TLC) Material Safety Data Sheet
Synonym:	None
CAS:	1798-50-1

Section 1 - Chemical Product MSDS Name:Alpha Alpha-Diphenyl-4-Piperidinomethanol Hydrochloride 98%(TLC) Material Safety Data Sheet
Synonym:None

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
1798-50-1	Alpha, Alpha-Diphenyl-4-Piperidinometh	97	217-284-9

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

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
Causes eye irritation. The toxicological properties of this material have not been fully investigated.
Skin:
Causes skin irritation. The toxicological properties of this material have not been fully investigated.
Ingestion:
Causes gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated.
Inhalation:
Causes respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

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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:
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 not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Treat symptomatically and supportively.

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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. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up, then place into a suitable container for disposal. 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. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Wash clothing before reuse.
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.

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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 adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 1798-50-1: 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.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Powder
Color: off-white
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 270.00 - 281.00 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: N/A
Explosion Limits, upper: N/A
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C18H21NO.HCl
Molecular Weight: 303.82

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 1798-50-1: TN0925000 LD50/LC50:
CAS# 1798-50-1: Oral, mouse: LD50 = 650 mg/kg.
Carcinogenicity:
Alpha, Alpha-Diphenyl-4-Piperidinomethanol, Hydrochloride - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

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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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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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 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# 1798-50-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 1798-50-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 1798-50-1 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：

  盐酸苯哌醇 在 盐酸 、 paraformaldehyde 作用下， 生成 Fluoro-3-[ 4-(α-hydroxy-α-phenylbenzyl)piperidino] propiophenone hydrochloride
  参考文献：
  名称：

  Compositions and methods for the treatment of the symptoms of histamine

  摘要：

  新化合物可用作抗组胺剂、抗过敏剂和支气管扩张剂，其化学式如下所示##SPC1##其中R代表氢或羟基；R.sup.1代表氢；或R和R.sup.1一起形成连接R和R.sup.1的碳原子之间的第二键；n是从1到3的正整数；Z代表噻吩基、苯基或取代苯基，其中取代苯基上的取代基可以连接在苯环的邻位、间位或对位，并且选择自卤素、由1到4个碳原子组成的直链或支链较低烷基链、由1到4个碳原子组成的较低烷氧基团、二(较低)烷基氨基，或饱和的单环杂环基，如吡咯啉基、哌啶基、吗啉基或N-(较低)烷基哌嗪基。本发明还包括上述化学式化合物的药学上可接受的酸盐和个别光学异构体。

  公开号：

  US03965257A1

文献信息

• Intermediates useful for the preparation of antihistaminic piperidine derivatives
  申请人：Merrell Pharmaceuticals, Inc.

  公开号：US06348597B2

  公开（公告）日：2002-02-19

  The present invention is related to a novel intermediates and processes which are useful in the preparation of certain antihistaminic piperidine derivatives of the formula wherein W represents —C(═O)— or —CH(OH)—; R1 represents hydrogen or hydroxy; R2 represents hydrogen; R1 and R2 taken together form a second bond between the carbon atoms bearing R1 and R2; n is an integer of from 1 to 5; m is an integer 0 or 1; R3 is —COOH or —COOalkyl wherein the alkyl moiety has from 1 to 6 carbon atoms and is straight or branched each of A is hydrogen or hydroxy; and pharmaceutically acceptable salts and individual optical isomers thereof, with the proviso that where R1 and R2 are taken together to form a second bond between the carbon atoms bearing R1 and R2 or where R1 represented hydroxy, m is an integer 0.

  本发明涉及一种新型中间体和过程，该中间体和过程在制备某些抗组胺酸哌啶衍生物的过程中非常有用，其化学式为 其中 W代表—C(═O)—或—CH(OH)—; R1代表氢或羟基; R2代表氢; R1和R2一起形成连接R1和R2的碳原子之间的第二键; n为1至5的整数; m为0或1的整数; R3为—COOH或—COO烷基，其中烷基基团具有1至6个碳原子，直链或支链，A的每个是氢或羟基;以及其药用可接受盐和各自的光学异构体， 但是当R1和R2一起形成连接R1和R2的碳原子之间的第二键或当R1代表羟基时，m为0。
• Photoinduced Olefin Diamination with Alkylamines
  作者：Sebastian Govaerts、Lucrezia Angelini、Charlotte Hampton、Laia Malet‐Sanz、Alessandro Ruffoni、Daniele Leonori

  DOI：10.1002/anie.202005652

  日期：2020.8.24

  straightforward approach involves in situ formation and photoinduced activation of N‐chloroamines to give aminium radicals that enable efficient alkene aminochlorination. Owing to the ambiphilic nature of the β‐chloroamines produced, conversion into tetra‐alkyl aziridinium ions was possible, thus enabling diamination by regioselective ring‐opening with primary or secondary amines. This strategy streamlines

  邻二胺是有机化学和药物化学中普遍存在的材料。烯烃和胺的直接偶联将是构建这些基序的理想方法。然而，烯烃二胺化仍然是有机合成中长期存在的挑战，特别是在使用两种不同的胺组分时。我们报告了使用现成的烯烃和胺结构单元直接选择性组装邻位 1,2-二胺的一般策略。这种温和而直接的方法涉及 N-氯胺的原位形成和光诱导活化，产生胺自由基，从而实现有效的烯烃氨基氯化。由于所产生的β-氯胺的两亲性质，可以转化为四烷基氮丙​​啶鎓离子，从而能够通过伯胺或仲胺的区域选择性开环进行二胺化。该策略简化了邻二胺的制备过程，从多步序列简化为单一化学转化。
• Processes for the production of fexofenadine
  申请人：——

  公开号：US20030166682A1

  公开（公告）日：2003-09-04

  An improved process for the manufacture of fexofenadine is described in which a compound of formula (F): wherein R 2 represents COOH, COO—C 1-6 alkyl or CN; and R 3 represents hydrogen, mesylate, triflate, tosylate or carboxy-C 1-6 -alkyl, or a salt thereof is prepared by: (I) reacting a compound of formula (B): wherein R1 represents hydrogen or carboxy-C 1-6 -alkyl; and R 2 is a hereinbefore defined, with a copper and/or silver compound in the presence of palladium or a compound thereof to yield a compound of formula (C): wherein R 1 , and R 2 are as hereinbefore defined; (II) converting said compound of formula (C) into a compound of formula (E): wherein R 2 and R 3 are as hereinbefore defined and R 4 represents a halogen atom, and (III) reacting said compound of formula (E) with azacyclonol.

  本发明描述了一种改进的费索芬丁制造工艺，其中通过以下步骤制备式（F）的化合物：其中R2代表COOH，COO-C1-6烷基或CN；R3代表氢、甲磺酸盐、三氟甲磺酸盐、对甲苯磺酸盐或羧基-C1-6-烷基，或其盐：（I）将式（B）的化合物与铜和/或银化合物在钯或其化合物的存在下反应，以产生式（C）的化合物：其中R1和R2如上所述；（II）将式（C）的化合物转化为式（E）的化合物：其中R2和R3如上所述，R4代表卤素原子；（III）将式（E）的化合物与氮杂环己烷反应。
• [EN] NEW PROCESSES FOR THE PRODUCTION OF FEXOFENADINE<br/>[FR] NOUVEAUX PROCESSUS DE PRODUCTION DE FEXOFENADINE
  申请人：TEXCONTOR ETS

  公开号：WO2002010115A1

  公开（公告）日：2002-02-07

  An improved process for the manufacture of fexofenadine is described in which a compound of formula (F): wherein R2 represents COOH, COO-C1-6 alkyl or CN; and R3 represents hydrogen, mesylate, triflate, tosylate or carboxy-C1-6-alkyl, or a salt thereof is prepared by: (I) reacting a compound of formula (B): wherein R1 represents hydrogen or carboxy-C1-6-alkyl; and R2 is a hereinbefore defined, with a copper and/or silver compound in the presence of palladium or a compound thereof to yield a compound of formula (C): wherein R1, and R2 are as hereinbefore defined; (II) converting said compound of formula (C) into a compound of formula (E): wherein R2 and R3 are as hereinbefore defined and R4 represents a halogen atom, and (III) reacting said compound of formula (E) with azacyclonol.

  本文描述了一种改进的费索非那定制造工艺，其中通过以下步骤制备化合物（F）的盐：其中R2代表COOH、COO-C1-6烷基或CN；R3代表氢、甲磺酸盐、三氟甲磺酸盐、对甲苯磺酸盐或羧基-C1-6-烷基，或其盐：(I)反应式(B)的化合物：其中R1代表氢或羧基-C1-6-烷基；R2如上所述，与钯或其化合物在铜和/或银化合物的存在下反应，得到式(C)的化合物：其中R1和R2如上所述；(II)将式(C)的化合物转化为式(E)的化合物：其中R2和R3如上所述，R4代表卤素原子；(III)将式(E)的化合物与氮杂环己醇反应。
• Intermediates for the preparation of antihistaminic 4-diphenylmethyl/diphenylmethoxy piperidine derivatives
  申请人：Aventisub II Inc.

  公开号：EP2261208A1

  公开（公告）日：2010-12-15

  The present invention is related to novel intermediates and processes which are useful in the preparation of certain antihistaminic piperidine derivatives of formula (I) wherein W represents -C(=O)- or -CH(OH)-; R1 represents hydrogen or hydroxy; R2 represents hydrogen; R1 and R2 taken together form a second bond between the carbon atoms bearing R1 and R2; n is an integer of from 1 to 5; m is an integer 0 or 1; R3 is -COOH or -COOalkyl wherein the alkyl moiety has from 1 to 6 carbon atoms and is straight or branched; each of A is hydrogen or hydroxy; and pharmaceutically acceptable salts and individual optical isomers thereof, with the proviso that where R1 and R2 are taken together to form a second bond between the carbon atoms bearing R1 and R2 or where R1 represented hydroxy, m is an integer 0.

  本发明涉及一种新型中间体和制备某些抗组胺哌啶衍生物的方法，其化学式为(I)，其中W代表-C（=O）-或-CH（OH）-；R1代表氢或羟基；R2代表氢；R1和R2一起形成连接带有R1和R2的碳原子之间的第二个键；n为1至5的整数；m为0或1的整数；R3为-COOH或-COOalkyl，其中烷基具有1至6个碳原子，是直链或支链；每个A是氢或羟基；以及其药学上可接受的盐和单一光学异构体，但当R1和R2一起形成连接带有R1和R2的碳原子之间的第二个键或当R1代表羟基时，m为0。