BETA-吡咯烷苯丙酮盐酸盐 | 886-06-6

• 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 - 有机氧化合物
• 中文名称: BETA-吡咯烷苯丙酮盐酸盐
• 英文名称: 1-phenyl-3-piperidino-propan-1-one; hydrochloride
• 英文别名: 3-piperidino-1-phenyl-1-propanone hydrochloride；β-(piperidino)propiophenone hydrochloride；3-piperidino-1-phenylpropan-1-one hydrochloride；1-piperidinepropiophenone hydrochloride；1-phenyl-3-(piperidin-1-yl)propan-1-one hydrochloride；1-phenyl-3-(1-piperidinyl)-1-propanone, hydrochloride；1-Phenyl-3-piperidino-propan-1-on; Hydrochlorid；1-(2-benzoylethyl)piperidinium chloride；3-piperidinopropiophenone hydrochloride；piperidine propiophenone hydrochloride；hydron;1-phenyl-3-piperidin-1-ylpropan-1-one;chloride
• CAS: 886-06-6
• 化学式: C₁₄H₁₉NO*ClH
• 分子量: 253.772
• InChiKey: XIROGEVVNHGHFZ-UHFFFAOYSA-N

物化性质

• 熔点：
  192-193 °C(Solv: ethanol (64-17-5); acetone (67-64-1))

计算性质

• 辛醇/水分配系数(LogP)：
  3.17
• 重原子数：
  17
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  20.3
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• WGK Germany：
  3
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  室温且干燥环境中使用。

SDS

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Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
Product name : 1-(2-Benzoylethyl)piperidinium chloride
CAS-No. : 886-06-6
Relevant identified uses of the substance or mixture and uses advised against
Identified uses : Laboratory chemicals, Manufacture of substances

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Section 2. HAZARDS IDENTIFICATION
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008 [EU-GHS/CLP]
Acute toxicity, Oral (Category 4)
Skin irritation (Category 2)
Serious eye damage (Category 1)
Specific target organ toxicity - single exposure (Category 3)
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Harmful if swallowed. Irritating to respiratory system and skin. Risk of serious damage to eyes.
Label elements
Labelling according Regulation (EC) No 1272/2008 [CLP]
Pictogram
Signal word Danger
Hazard statement(s)
H302 Harmful if swallowed.
H315 Causes skin irritation.
H318 Causes serious eye damage.
H335 May cause respiratory irritation.
Precautionary statement(s)
P261 Avoid breathing dust/ fume/ gas/ mist/ vapours/ spray.
P280 Wear protective gloves/ eye protection/ face protection.
P305 + P351 + P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove
contact lenses, if present and easy to do. Continue rinsing.
Supplemental Hazard none
Statements
According to European Directive 67/548/EEC as amended.
Hazard symbol(s)
R-phrase(s)
R22 Harmful if swallowed.
R37/38 Irritating to respiratory system and skin.
R41 Risk of serious damage to eyes.
S-phrase(s)
S26 In case of contact with eyes, rinse immediately with plenty of water and
seek medical advice.
S36/37/39 Wear suitable protective clothing, gloves and eye/face protection.
Other hazards - none

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substances
Formula : C14H19NO · HCl
Molecular Weight : 253,78 g/mol
Component Concentration
1-(2-Benzoylethyl)piperidinium chloride
CAS-No. 886-06-6 -
EC-No. 212-947-9

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Section 4. FIRST AID MEASURES
Description of first aid measures
General advice
Consult a physician. Show this safety data sheet to the doctor in attendance.
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
In case of skin contact
Wash off with soap and plenty of water. Consult a physician.
In case of eye contact
Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.
If swallowed
Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.
Most important symptoms and effects, both acute and delayed
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.
Indication of any immediate medical attention and special treatment needed
no data available

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Section 5. FIREFIGHTING MEASURES
Extinguishing media
Suitable extinguishing media
Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Special hazards arising from the substance or mixture
Carbon oxides, nitrogen oxides (NOx), Hydrogen chloride gas
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
no data available

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Section 6. ACCIDENTAL RELEASE MEASURES
Personal precautions, protective equipment and emergency procedures
Use personal protective equipment. Avoid dust formation. Avoid breathing vapors, mist or gas. Ensure
adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust.
Environmental precautions
Do not let product enter drains.
Methods and materials for containment and cleaning up
Pick up and arrange disposal without creating dust. Sweep up and shovel. Keep in suitable, closed
containers for disposal.
Reference to other sections
For disposal see section 13.

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Section 7. HANDLING AND STORAGE
Precautions for safe handling
Avoid contact with skin and eyes. Avoid formation of dust and aerosols.
Provide appropriate exhaust ventilation at places where dust is formed.Normal measures for preventive fire
protection.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Specific end uses
no data available

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Section 8. EXPOSURE CONTROLS/PERSONAL PROTECTION
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
at the end of workday.
Personal protective equipment
Eye/face protection
Face shield and safety glasses Use equipment for eye protection tested and approved under
appropriate government standards such as NIOSH (US) or EN 166(EU).
Skin protection
Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
(without touching glove's outer surface) to avoid skin contact with this product. Dispose of
contaminated gloves after use in accordance with applicable laws and good laboratory practices.
Wash and dry hands.
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
Body Protection
Complete suit protecting against chemicals, The type of protective equipment must be selected
according to the concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
Where risk assessment shows air-purifying respirators are appropriate use a full-face particle
respirator type N100 (US) or type P3 (EN 143) respirator cartridges as a backup to engineering
controls. If the respirator is the sole means of protection, use a full-face supplied air respirator. Use
respirators and components tested and approved under appropriate government standards such
as NIOSH (US) or CEN (EU).

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Information on basic physical and chemical properties
a) Appearance Form: solid
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing no data available
point
f) Initial boiling point and no data available
boiling range
g) Flash point no data available
h) Evaporation rate no data available
i) Flammability (solid, gas) no data available
j) Upper/lower no data available
flammability or
explosive limits
k) Vapour pressure no data available
l) Vapour density no data available
m) Relative density no data available
n) Water solubility no data available
o) Partition coefficient: n- no data available
octanol/water
p) Autoignition no data available
temperature
q) Decomposition no data available
temperature
r) Viscosity no data available
s) Explosive properties no data available
t) Oxidizing properties no data available
Other safety information
no data available

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Section 10. STABILITY AND REACTIVITY
Reactivity
no data available
Chemical stability
no data available
Possibility of hazardous reactions
no data available
Conditions to avoid
no data available
Incompatible materials
Oxidizing agents
Hazardous decomposition products
Other decomposition products - no data available

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Section 11. TOXICOLOGICAL INFORMATION
Information on toxicological effects
Acute toxicity
LD50 Intraperitoneal - mouse - 61 mg/kg
Remarks: Sense Organs and Special Senses (Nose, Eye, Ear, and Taste):Eye:Lacrimation.
Behavioral:Convulsions or effect on seizure threshold. Behavioral:Ataxia.
Skin corrosion/irritation
no data available
Serious eye damage/eye irritation
no data available
Respiratory or skin sensitization
no data available
Germ cell mutagenicity
no data available
Carcinogenicity
IARC: No component of this product present at levels greater than or equal to 0.1% is identified as
probable, possible or confirmed human carcinogen by IARC.
Reproductive toxicity
no data available
Specific target organ toxicity - single exposure
Inhalation - May cause respiratory irritation.
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Potential health effects
Inhalation May be harmful if inhaled. Causes respiratory tract irritation.
Ingestion Harmful if swallowed.
Skin May be harmful if absorbed through skin. Causes skin irritation.
Eyes Causes eye burns.
Signs and Symptoms of Exposure
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.
Additional Information
RTECS: UH4410000

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Section 12. ECOLOGICAL INFORMATION
Toxicity
no data available
Persistence and degradability
no data available
Bioaccumulative potential
no data available
Mobility in soil
no data available
Results of PBT and vPvB assessment
no data available
Other adverse effects
no data available

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Section 13. DISPOSAL CONSIDERATIONS
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company. Contact a licensed
professional waste disposal service to dispose of this material. Dissolve or mix the material with a
combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber.
Contaminated packaging
Dispose of as unused product.

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Section 14. TRANSPORT INFORMATION
UN number
ADR/RID: - IMDG: - IATA: -
UN proper shipping name
ADR/RID: Not dangerous goods
IMDG: Not dangerous goods
IATA: Not dangerous goods
Transport hazard class(es)
ADR/RID: - IMDG: - IATA: -
Packaging group
ADR/RID: - IMDG: - IATA: -
Environmental hazards
ADR/RID: no IMDG Marine pollutant: no IATA: no
Special precautions for user
no data available

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Section 15. REGULATORY INFORMATION
This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006.
Safety, health and environmental regulations/legislation specific for the substance or mixture
no data available
Chemical Safety Assessment
no data available

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Section 16. OTHER INFORMATION
Further information
Copyright 2012 Co. LLC. License granted to make unlimited paper copies for internal use
only.
The above information is believed to be correct but does not purport to be all inclusive and shall be
used only as a guide. The information in this document is based on the present state of our knowledge
and is applicable to the product with regard to appropriate safety precautions. It does not represent any
guarantee of the properties of the product. Corporation and its Affiliates shall not be held
liable for any damage resulting from handling or from contact with the above product. See
and/or the reverse side of invoice or packing slip for additional terms and conditions of sale.

反应信息

• 作为反应物：
  描述：

  BETA-吡咯烷苯丙酮盐酸盐 在 溴 、 溶剂黄146 作用下， 生成 4-phenyl-5-piperidinomethyl-thiazol-2-ylamine
  参考文献：
  名称：

  2-氨基噻唑的t-氨基烷基衍生物。

  摘要：

  DOI：

  10.1021/ja01193a035
• 作为产物：
  描述：

  溴苯 在 盐酸 作用下， 以 乙醚 为溶剂， 生成 BETA-吡咯烷苯丙酮盐酸盐
  参考文献：
  名称：

  鉴定具有抗氧化剂和神经营养特性的双重Sigma1受体调节剂/乙酰胆碱酯酶抑制剂作为神经保护剂

  摘要：

  在这份手稿中，我们报告了具有抗氧化和神经营养特性的潜在双抗Sigma 1受体（S1R）调节剂/乙酰胆碱酯酶（AChE）双重抑制剂的设计，合成和评估，它们有可能抵消神经退行性变。基于芳基烷基氨基酮骨架的化合物整合了我们开发的S1R调节剂RRC-33，著名的AChE抑制剂多奈哌齐和具有神经保护特性的天然抗氧化剂化合物姜黄素的药效学元素。合成了一个小的化合物文库，并进行了初步的体外筛选。一些化合物表现出良好的S1R结合亲和力，对S2R和N-甲基-d的选择性如计算机研究中所预测的，天冬氨酸（NMDA）受体具有相关的AChE抑制活性，并且可能能够绕过BBB 。对于命中10和20，通过评估其对H 2 O 2细胞毒性和活性氧（ROS）产生的保护作用，评估了SH-SY5Y人成神经细胞瘤细胞系中的抗氧化剂谱。测试的化合物可有效降低ROS的产生，从而改善细胞存活率。此外，化合物10和20证明可有效促进背根神经

  DOI：

  10.1016/j.ejmech.2018.09.010

文献信息

• Evaluation of Alkylating and Intercalating Properties of Mannich Bases for Cytotoxic Activity
  作者：Huseyin Istanbullu、Yalcin Erzurumlu、Petek Kirmizibayrak、Ercin Erciyas

  DOI：10.2174/1570180811666140529005029

  日期：2014.8.31

  (EtBr) fluorescence displacement experiment. Compounds' alkylation potency was investigated via in vitro incubation test using 2-mercaptoethanol, a biomimetic nucleophile. The five of the compounds (7s, 9d, 10b, 11b, 12c) are reported for first time in the literature. Our results suggest that compound 9d has a biological activity close to the reference compound doxorubicin, an intercalating agent in clinical

  设计并合成了一系列新的“杂化化合物”，即平面多环/杂环起始原料的曼尼希碱衍生物。化合物的结构通过光谱法和元素分析确认。在三种癌细胞系（PC3，HeLa和MCF7）和一种非肿瘤细胞系（293 HEK）中研究了化合物的细胞毒性。我们通过溴化乙锭（EtBr）荧光置换实验测试了分子的DNA嵌入能力。通过使用2-巯基乙醇（一种仿生亲核试剂）的体外孵育测试，研究了化合物的烷基化能力。文献中首次报道了这五个化合物（7s，9d，10b，11b，12c）。我们的结果表明，化合物9d的生物学活性接近于参考化合物阿霉素，
• Investigation of inhibitory properties of some hydrazone compounds on hCA I, hCA II and AChE enzymes
  作者：Kaan Kucukoglu、Halise Inci Gul、Parham Taslimi、Ilhami Gulcin、Claudiu T. Supuran

  DOI：10.1016/j.bioorg.2019.02.008

  日期：2019.5

  their inhibitory activity against hCA I, hCA II, and AChE enzymes. All compounds in N, P, and R-series inhibited hCAs (I and II) and AChE more efficiently than the reference compounds acetazolamide (AZA), and tacrine. According to the activity results, the most effective inhibitory compounds were in R-series with the Ki values of 203 ± 55-473 ± 67 nM and 200 ± 34-419 ± 94 nM on hCA I, and hCA II, respectively

  最近，抑制碳酸酐酶（hCA）和乙酰胆碱酯酶（AChE）作为药物干预多种疾病（如青光眼，癫痫，肥胖，癌症和阿尔茨海默氏病）的一种有希望的方法。牢记这一点，合成了N，N'-双[（（1-芳基-3-杂芳基）亚丙基]肼二盐酸盐N1-N11，P1，P4-P8和R1-R6，以研究其对hCA的抑制活性I，hCA II和AChE酶。N，P和R系列中的所有化合物均比参考化合物乙酰唑胺（AZA）和他克林更有效地抑制hCA（I和II）和AChE。根据活性结果，对hCA I和hCA II而言，最有效的抑制化合物为R系列，Ki值分别为203±55-473±67 nM和200±34-419±94 nM。N，N' -N系列中的双[1-（4-氟苯基）-3-（吗啉-4-基）亚丙基]肼二盐酸盐N8，N，N'-双[1-（4-羟基苯基）-3-（ P系列的哌啶-1-基）亚丙基]肼二盐酸盐和N，N'-双[1-（4-氯苯基）-3-（吡咯烷-1-基]亚丙基]肼二盐酸盐R5，
• A Modified Mannich Reaction Using 1.3-Dioxolane.
  作者：Kazuharu SUMITA、Masayuki KOUMORI、Sachio OHNO

  DOI：10.1248/cpb.42.1676

  日期：——

  Mannich reaction of ketones using 1, 3-dioxolane instead of formaldehyde, paraformaldehyde, or 1, 3, 5-trioxane afforded the corresponding Mannich bases in high yields. Under the same conditions the aminomethylation of aromatics did not proceed but the intramolecular aminomethylation, like a Pictet-Spengler type reaction, proceeded smoothly.

  使用1,3-二恶烷代替甲醛、三聚甲醛或1,3,5-三恶烷进行的酮的Mannich反应，以高产率得到了相应的Mannich碱。在同样的条件下，芳香族的胺甲基化反应并未进行，但类似于Pictet-Spengler类型的分子内胺甲基化反应却顺利进行。
• 一种盐酸苯海索的合成方法
  申请人：天津力生制药股份有限公司

  公开号：CN111909115B

  公开（公告）日：2022-09-09

  本发明公开了一种盐酸苯海索的合成方法，本发明经过研究，发现使用甲基叔丁基醚和乙二醇二甲醚混合溶剂，同时调整生产工艺的具体参数和操作方法，盐酸苯海索粗品收率85%以上。盐酸苯海索粗品，纯度大于98%。本发明同时大大提高了盐酸苯海索的收率和质量，生产上也更加安全和利于工业化。
• 一种盐酸苯海索的制备方法
  申请人：江苏天士力帝益药业有限公司

  公开号：CN105218481B

  公开（公告）日：2019-01-25

  本发明涉及一种医药技术领域，具体涉及一种治疗帕金森病药物盐酸苯海索的制备方法。本发明所述的制备方法，包括以下步骤：(1)向反应瓶中先加入四氢呋喃，然后加入镁屑，搅拌下依次向反应瓶中滴加5‑10％溴乙烷四氢呋喃溶液；A液，B液；滴加完毕，保温反应，冷却；(2)加入盐酸哌啶苯丙酮，加热，保温反应，蒸馏，蒸馏完毕，冷却；(3)加入盐酸溶液，加完后，加热并保温，然后冷却；(4)混合物过滤，滤饼用水洗涤，干燥得盐酸苯海索。