4-苯氨基-哌啶 | 33953-37-6

• 物质功能分类: 有机原料 - 杂环化合物
• 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: 4-苯氨基-哌啶
• 中文别名: N-哌啶基-4-苯甲酰胺；4-苯氨基-哌啶,98；4-苯甲酰氨基哌啶；4-苯甲酰氨基哌啶水合物；4-苯氨基哌啶水合物；N-哌啶-4-基苯甲酰胺；4-苯氨基-哌啶,98%
• 英文名称: N-(piperidin-4-yl)benzamide
• 英文别名: N-4-piperidylbenzamide；benzamide, N-4-piperidinyl-；N-4-piperidinylbenzamide；4-benzamidopiperidine；FS-1814；phenyl-N-(4-piperidyl)carboxamide；4-(phenylcarboxamido)piperidine；4-benzoylamino-piperidine；4-Benzamidopiperidin；N-Piperidin-4-ylbenzamide
• CAS: 33953-37-6
• 化学式: C₁₂H₁₆N₂O
• mdl: MFCD01314226
• 分子量: 204.272
• InChiKey: JMQDNLCNCDSHNC-UHFFFAOYSA-N

物化性质

• 熔点：
  137 °C
• 沸点：
  412.4±38.0 °C(Predicted)
• 密度：
  1.11±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  15
• 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：
  41.1
• 氢给体数：
  2
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xi
• WGK Germany：
  3
• 海关编码：
  2933399090
• 安全说明：
  S26,S37/39
• 危险类别码：
  R36/37/38
• 储存条件：
  室温和干燥环境

SDS

4-Benzamidopiperidine Hydrate Revision number: 6
SAFETY DATA SHEET

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Section 1. IDENTIFICATION
Product name: 4-Benzamidopiperidine Hydrate

Revision number: 6

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Section 2. HAZARDS IDENTIFICATION
GHS classification
PHYSICAL HAZARDS Not classified
HEALTH HAZARDS
Skin corrosion/irritation Category 2
Category 2A
Serious eye damage/eye irritation
ENVIRONMENTAL HAZARDS Not classified
GHS label elements, including precautionary statements
Pictograms or hazard symbols
Signal word Warning
Hazard statements Causes skin irritation
Causes serious eye irritation
Precautionary statements:
Wash hands thoroughly after handling.
[Prevention]
Wear protective gloves/eye protection/face protection.
IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses,
[Response]
if present and easy to do. Continue rinsing.
If eye irritation persists: Get medical advice/attention.
IF ON SKIN: Gently wash with plenty of soap and water.
If skin irritation occurs: Get medical advice/attention.
Take off contaminated clothing and wash before reuse.

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substance/mixture: Substance
Components: 4-Benzamidopiperidine Hydrate
Percent: >98.0%(GC)(T)
CAS Number: 33953-37-6
Synonyms: N-(4-Piperidyl)benzamide Hydrate
C12H16N2O·xH2O
Chemical Formula:

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Section 4. FIRST AID MEASURES
Inhalation: Remove victim to fresh air and keep at rest in a position comfortable for breathing.
Get medical advice/attention if you feel unwell.
4-Benzamidopiperidine Hydrate

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Section 4. FIRST AID MEASURES
Skin contact: Remove/Take off immediately all contaminated clothing. Gently wash with plenty of
soap and water. If skin irritation or rash occurs: Get medical advice/attention.
Eye contact: Rinse cautiously with water for several minutes. Remove contact lenses, if present
and easy to do. Continue rinsing. If eye irritation persists: Get medical
advice/attention.
Ingestion: Get medical advice/attention if you feel unwell. Rinse mouth.
A rescuer should wear personal protective equipment, such as rubber gloves and air-
Protection of first-aiders:
tight goggles.

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Section 5. FIRE-FIGHTING MEASURES
Suitable extinguishing Dry chemical, foam, water spray, carbon dioxide.
media:
Specific hazards arising Take care as it may decompose upon combustion or in high temperatures to
from the chemical: generate poisonous fume.
Precautions for firefighters: Fire-extinguishing work is done from the windward and the suitable fire-extinguishing
method according to the surrounding situation is used. Uninvolved persons should
evacuate to a safe place. In case of fire in the surroundings: Remove movable
containers if safe to do so.
Special protective When extinguishing fire, be sure to wear personal protective equipment.
equipment for firefighters:

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Section 6. ACCIDENTAL RELEASE MEASURES
Personal precautions, Use personal protective equipment. Keep people away from and upwind of spill/leak.
protective equipment and Entry to non-involved personnel should be controlled around the leakage area by
emergency procedures: roping off, etc.
Environmental precautions: Prevent product from entering drains.
Methods and materials for Sweep dust to collect it into an airtight container, taking care not to disperse it.
containment and cleaning Adhered or collected material should be promptly disposed of, in accordance with
up: appropriate laws and regulations.

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Section 7. HANDLING AND STORAGE
Precautions for safe handling
Technical measures: Handling is performed in a well ventilated place. Wear suitable protective equipment.
Prevent dispersion of dust. Wash hands and face thoroughly after handling.
Use a local exhaust if dust or aerosol will be generated.
Advice on safe handling: Avoid contact with skin, eyes and clothing.
Conditions for safe storage, including any
incompatibilities
Storage conditions: Keep container tightly closed. Store in a cool and dark place.
Store away from incompatible materials such as oxidizing agents.
Packaging material: Comply with laws.

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Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
Engineering controls: Install a closed system or local exhaust as possible so that workers should not be
exposed directly. Also install safety shower and eye bath.
Personal protective equipment
Respiratory protection: Dust respirator. Follow local and national regulations.
Hand protection: Protective gloves.
Safety glasses. A face-shield, if the situation requires.
Eye protection:
Skin and body protection: Protective clothing. Protective boots, if the situation requires.

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Physical state (20°C): Solid
Crystal- Powder
Form:
Colour: White - Very pale yellow
No data available
Odour:
4-Benzamidopiperidine Hydrate

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
pH: No data available
Melting point/freezing point:137°C
Boiling point/range: No data available
Flash point: No data available
Flammability or explosive
limits:
Lower: No data available
Upper: No data available
Relative density: No data available
Solubility(ies):
[Water] No data available
[Other solvents] No data available

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Section 10. STABILITY AND REACTIVITY
Chemical stability: Stable under proper conditions.
Possibility of hazardous No special reactivity has been reported.
reactions:
Incompatible materials: Oxidizing agents
Hazardous decomposition Carbon monoxide, Carbon dioxide, Nitrogen oxides (NOx)
products:

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Section 11. TOXICOLOGICAL INFORMATION
Acute Toxicity: No data available
Skin corrosion/irritation: No data available
Serious eye No data available
damage/irritation:
Germ cell mutagenicity: No data available
Carcinogenicity:
No data available
IARC =
NTP = No data available
Reproductive toxicity: No data available

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Section 12. ECOLOGICAL INFORMATION
Ecotoxicity:
Fish: No data available
Crustacea: No data available
Algae: No data available
Persistence / degradability: No data available
Bioaccumulative No data available
potential(BCF):
Mobility in soil
Log Pow: No data available
Soil adsorption (Koc): No data available
Henry's Law No data available
constant(PaM3/mol):

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Section 13. DISPOSAL CONSIDERATIONS
Recycle to process, if possible. Consult your local regional authorities. You may be able to dissolve or mix material
with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber system.
Observe all federal, state and local regulations when disposing of the substance.

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Section 14. TRANSPORT INFORMATION
Hazards Class: Does not correspond to the classification standard of the United Nations
UN-No: Not listed
4-Benzamidopiperidine Hydrate

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Section 15. REGULATORY INFORMATION
Safe management ordinance of dangerous chemical product (State Council announces on January 26, 2002
and revised on February 16,2011): Safe use and production, the storage of a dangerous chemical, transport,
loading and unloading were prescribed.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  4-苯氨基-哌啶 以 甲苯 为溶剂， 以75%的产率得到4-Benzamidopiperidine-1-carbonyl chloride
  参考文献：
  名称：

  Heterocyclic compounds

  摘要：

  描述了一组杂环化合物，通常表现出中枢神经系统活性（如镇静和抗惊厥活性），在某些情况下还具有心血管和/或抗炎活性。这些化合物的分子式为##STR1##其中A是一个乙基或丙基基团，可以通过定义的取代基进行单取代，或者是一个二（较低烷基）氨基（较低烷氧基）羰基团；R是一个苯基团，可以通过定义的取代基进行取代。

  公开号：

  US04024147A1
• 作为产物：
  描述：

  1-苄基-2-哌啶酮 在 钯 sodium hydroxide 、 盐酸羟胺 、 potassium carbonate 作用下， 以 乙醚 、 乙醇 、 二氯甲烷 、 水 为溶剂， 生成 4-苯氨基-哌啶
  参考文献：
  名称：

  5-(heterocyclic alkyl)-6-aryl-dihydropyrimidines

  摘要：

  该发明涉及以下结构的二氢嘧啶化合物，这些化合物是人类α1A受体的选择性拮抗剂。该发明还涉及利用这些化合物降低眼压、抑制胆固醇合成、放松下尿路组织、治疗良性前列腺增生、阳痿、心律失常以及治疗任何需要对α1A受体进行拮抗的疾病。该发明进一步提供了一种包含上述定义化合物的治疗有效量和药用可接受载体的药物组合物。

  公开号：

  US06245773B1

文献信息

• Arylethanolamines derived from salicylamide with .alpha.- and .beta.-adrenoceptor blocking activities. Preparation of labetalol, its enantiomers and related salicylamides
  作者：James E. Clifton、Ian Collins、Peter Hallett、David Hartley、Lawrence H. C. Lunts、Philip D. Wicks

  DOI：10.1021/jm00348a013

  日期：1982.6

  A series of phenethanolamines (3) based on salicylamide has been prepared and shown to possess beta-adrenergic blocking properties. When the basic nitrogen atom was substituted by some aralkyl groups, the compounds also blocked alpha-adrenoceptors. The 1-methyl-3-phenylpropyl derivative labetalol (34) is antihypertensive in animals and man, and syntheses of its four stereoisomers are described. The

  已经制备了一系列基于水杨酰胺的苯乙醇胺（3），并显示出具有β-肾上腺素阻断特性。当碱性氮原子被某些芳烷基取代时，这些化合物也会封闭α-肾上腺素受体。1-甲基-3-苯基丙基衍生物拉贝洛尔（34）在动物和人类中均具有降压作用，并描述了其四种立体异构体的合成。在两个不对称中心具有R构型的对映体90具有大部分的β-阻断活性，但是几乎没有α-阻断活性。在醇碳上具有S构型并且在氨基取代基上具有R构型的化合物主要是α-肾上腺素受体阻断剂89。
• Fluorosulfuryl Isocyanate Enabled SuFEx Ligation of Alcohols and Amines
  作者：Shoujun Sun、Bing Gao、Junyu Chen、K. Barry Sharpless、Jiajia Dong

  DOI：10.1002/anie.202105583

  日期：2021.9.20

  Fluorosulfuryl isocyanate (FSI, FSO2NCO) is established as a reliable bis-electrophilic linker for stepwise attachment of an alcohol bearing module to an amine bearing module and thence a new module RO-C(=O)-NH-SO2-NR′R′′ is created. FSI's isocyanate motif fuses directly and quickly with alcohols and phenols, affording fluorosulfuryl carbamates in nearly quantitative yield. A new reagent and process

  氟磺酰异氰酸酯 (FSI, FSO 2 NCO) 被确立为可靠的双亲电连接剂，用于将含醇模块逐步连接至含胺模块，从而形成新模块 RO-C(=O)-NH-SO 2 -NR 'R'' 已创建。 FSI 的异氰酸酯基序直接快速地与醇和酚融合，以几乎定量的产率提供氟磺酰氨基甲酸酯。还开发了一种新的试剂和工艺，可将 FSI 衍生的氟硫酰氨基甲酸酯片段传递给胺。鉴于不同产品的结构非常复杂，步骤 1 所得的 S VI -F 基序非常稳定。在与胺的第 2 步反应中，仅用水即可获得 SN 连接产物的最佳产率。这种“水上”界面反应现象至关重要，揭示了 S VI -F 探针潜在的体内蛋白质共价捕获的潜在反应性，这在当今的药物发现中非常重要。 SuFEx 化学的范围因此大大扩展，并且轻松进入这些磷酸盐样连接应该对跨不同领域的点击化学有用。
• Novel N-acylated heterocycles
  申请人：Recordati S.A.

  公开号：US20030162777A1

  公开（公告）日：2003-08-28

  Described are compositions comprising a muscarinic receptor antagonist and an N-acylated heterocycle derivative having affinity for serotonergic receptors, and enantiomers, diastereoisomers, N-oxides, polymorphs, solvates and pharmaceutically acceptable salts thereof. The combination of a muscarinic receptor antagonist and an N-acylated heterocycle, or an enantiomer, diastereoisomer, N-oxide, polymorph, solvate or pharmaceutically acceptable salt thereof, is useful in the treatment of patients with neuromuscular dysfunction of the lower urinary tract and diseases related to 5-HT 1A receptors.

  描述了包含一种肌氨酸受体拮抗剂和一种对5-HT 1A 受体具有亲和力的N-酰化杂环衍生物的组合物，以及它们的对映体、二对映体、N-氧化物、多型体、溶剂合物和药用可接受盐。肌氨酸受体拮抗剂和N-酰化杂环，或其对映体、二对映体、N-氧化物、多型体、溶剂合物或药用可接受盐的组合，在治疗患有下尿路神经肌肉功能障碍和与5-HT 1A 受体相关疾病的患者中是有用的。
• PHTHALAZINONE DERIVATIVES
  申请人：Javaid Muhammad Hashim

  公开号：US20090023727A1

  公开（公告）日：2009-01-22

  A compound of the formula (I): wherein: R represents one or more optional substituents on the fused cyclohexene ring; X can be NR X or CR X R Y ; if X=NR X then n is 1 or 2 and if X=CR X R Y then n is 1; if X=NR X , then R X is selected from the group consisting of H, optionally substituted C 1-20 alkyl, optionally substituted C 5-20 aryl, optionally substituted C 3-20 heterocyclyl, optionally substituted amido, optionally substituted thioamido, optionally substituted ester, optionally substituted acyl, and optionally substituted sulfonyl groups; if X=CR X R Y then R X is selected from the group consisting of H, optionally substituted C 1-20 alkyl, optionally substituted C 5-20 aryl, optionally substituted C 3-20 heterocyclyl, optionally substituted amido, optionally substituted thioamido, optionally substituted sulfonamino, optionally substituted ether, optionally substituted ester, optionally substituted acyl, optionally substituted acylamido, and optionally substituted sulfonyl groups and R Y is selected from H, hydroxy, optionally substituted amino, or R X and R Y may together form an optionally substituted spiro-C 3-7 cycloalkyl or heterocyclyl group; R C1 and R C2 are both hydrogen, or when X is CR X R Y , R C1 , R C2 , R X and R Y , together with the carbon atoms to which they are attached, may form an optionally substituted fused aromatic ring; and R 1 is selected from H and halo.

  式（I）的化合物： 其中：R代表融合环己烯环上的一个或多个可选取代基；X可以是NR X 或CR X R Y ；如果X=NR X ，则n为1或2，如果X=CR X R Y ，则n为1；如果X=NR X ，则RX选自H、可选取代的C 1-20 烷基、可选取代的C 5-20 芳基、可选取代的C 3-20 杂环烷基、可选取代的酰胺、可选取代的硫酰胺、可选取代的酯、可选取代的酰基和可选取代的磺酰基；如果X=CR X R Y ，则RX选自H、可选取代的C 1-20 烷基、可选取代的C 5-20 芳基、可选取代的C 3-20 杂环烷基、可选取代的酰胺、可选取代的硫酰胺、可选取代的磺胺基、可选取代的醚、可选取代的酯、可选取代的酰基、可选取代的酰胺基和可选取代的磺酰基，RY选自H、羟基、可选取代的氨基，或RX和RY可一起形成一个可选取代的螺环C 3-7 环烷基或杂环烷基；RC1和RC2均为氢，或当X为CR X R Y 时，RC1、RC2、RX和RY与它们连接的碳原子一起可以形成一个可选取代的融合芳香环；R1选自H和卤素。
• Benzimidazole derivatives, a process for their manufacture and use as a medicine
  申请人：Boehringer Ingelheim Pharma KG

  公开号：US20030130265A1

  公开（公告）日：2003-07-10

  The invention concerns benzimidazole derivatives of the general formula (I) 1 in which the radicals R 1 , R 2 , R 3 , X 1 and A can have the meanings assigned to them in the specification, their prodrugs, processes for their production as well as the use of the benzimidazole derivatives as medicines, especially as medicines that have trypsin-inhibiting action.

  这项发明涉及通式（I）的苯并咪唑衍生物 1 其中基团R 1 ，R 2 ，R 3 ，X 1 和A可以在规范中分配给它们的含义，它们的前药，其生产过程以及将苯并咪唑衍生物用作药物，特别是用作具有胰蛋白酶抑制作用的药物。

表征谱图