1-(4,6-二氯-1,3,5-三嗪-2-基)-4-哌啶羧酸乙酯 | 216502-45-3

• 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-(4,6-二氯-1,3,5-三嗪-2-基)-4-哌啶羧酸乙酯
• 英文名称: ethyl 1-(4,6-dichloro-1,3,5-triazin-2-yl)piperidine-4-carboxylate
• 英文别名: ethyl 1-(4,6-dichloro-1,3,5-triazin-2-yl)-4-piperidinecarboxylate
• CAS: 216502-45-3
• 化学式: C₁₁H₁₄Cl₂N₄O₂
• 分子量: 305.164
• InChiKey: NLMZCAISETXZJS-UHFFFAOYSA-N

物化性质

• 熔点：
  150 °C
• 沸点：
  465.4±55.0 °C(Predicted)
• 密度：
  1.390±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  19
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.64
• 拓扑面积：
  68.2
• 氢给体数：
  0
• 氢受体数：
  6

安全信息

• 安全说明：
  S24/25

SDS

Name:	Ethyl 1-(4 6-dichloro-1 3 5-triazin-2-yl)piperidine-4-carboxylate Material Safety Data Sheet
Synonym:
CAS:	216502-45-3

Section 1 - Chemical Product MSDS Name:Ethyl 1-(4 6-dichloro-1 3 5-triazin-2-yl)piperidine-4-carboxylate Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
216502-45-3	Ethyl 1-(4,6-dichloro-1,3,5-triazin-2-	97%	unlisted

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

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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.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately.
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.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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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.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 216502-45-3: Personal Protective Equipment Eyes: Not available.
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: Solid
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 150 deg C (dec.)
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: C11H14Cl2N4O2
Molecular Weight: 305.16

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 216502-45-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Ethyl 1-(4,6-dichloro-1,3,5-triazin-2-yl)piperidine-4-carboxylate - 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
No information available.
IMO
No information available.
RID/ADR
No information available.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 216502-45-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 216502-45-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 216502-45-3 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-(4,6-二氯-1,3,5-三嗪-2-基)-4-哌啶羧酸乙酯 、 甲胺 在 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 3.0h， 以100%的产率得到ethyl 1-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-4-piperidinecarboxylate
  参考文献：
  名称：

  [EN] NOVEL SEH INHIBITORS AND THEIR USE
  [FR] INHIBITEURS INÉDITS DE LA SEH ET LEUR UTILISATION

  摘要：

  该发明涉及新颖的sEH抑制剂及其在通过sEH酶介导的疾病治疗中的应用。具体而言，该发明涉及符合以下式I的化合物：(I) 其中R1、R2、R3、R5a、R6a、A、B、Y、x和m的定义如下，并且其药用盐。该发明的化合物是sEH抑制剂，可用于治疗通过sEH酶介导的疾病，如高血压。因此，该发明进一步涉及包含该发明化合物的药物组合物。该发明还进一步涉及使用该发明化合物或包含该发明化合物的药物组合物抑制sEH和治疗与之相关的疾病的方法。

  公开号：

  WO2009049165A1
• 作为产物：
  描述：

  哌啶-4-甲酸乙酯 、 三聚氯氰 在 三乙胺 作用下， 以 丙酮 为溶剂， 以47%的产率得到1-(4,6-二氯-1,3,5-三嗪-2-基)-4-哌啶羧酸乙酯
  参考文献：
  名称：

  一些新型2,4,6-三取代的1,3,5-三嗪的合成及其PI 3-激酶抑制活性。

  摘要：

  通过三步法使用顺序亲核芳族取代和交叉偶联反应，制备了许多新型三取代三嗪磷脂酰肌醇3-激酶（PI3K）抑制剂。相对于特征明确的PI3K抑制剂ZSTK474，所有化合物均被筛选为PI3K抑制剂。此处制备的活性最高的抑制剂的效力是ZSTK474的2至4倍。亮氨酸连接子与最活跃的抑制剂连接，因为它在被前列腺特异性抗原切割后仍保留在任何含肽的前药上，并且不能阻止蛋白激酶B（Akt）磷酸化的抑制，因此抑制由PI3K修饰的抑制剂。

  DOI：

  10.3390/molecules23071628

文献信息

• NOVEL sEH INHIBITORS AND THEIR USE
  申请人：Ding Yun

  公开号：US20100210628A1

  公开（公告）日：2010-08-19

  The invention is directed to novel sEH inhibitors and their use in the treatment of diseases mediated by the sEH enzyme. Specifically, the invention is directed to compounds according to Formula I: wherein R1, R2, R3, R5a, R6a A, B, Y, x, and m are defined below, and to pharmaceutically-acceptable salts thereof. The compounds of the invention are sEH inhibitors and can be used in the treatment of diseases mediated by the sEH enzyme, such as hypertension. Accordingly, the invention is further directed to pharmaceutical compositions comprising a compound of the invention. The invention is still further directed to methods of inhibiting sEH and treatment of conditions associated therewith using a compound of the invention or a pharmaceutical composition comprising a compound of the invention.

  本发明涉及新型sEH抑制剂及其在治疗由sEH酶介导的疾病中的应用。具体而言，本发明涉及按式I定义的化合物，其中R1、R2、R3、R5a、R6a、A、B、Y、x和m如下所定义，以及其药学上可接受的盐。本发明的化合物是sEH抑制剂，可用于治疗由sEH酶介导的疾病，如高血压。因此，本发明还涉及包含本发明化合物的制药组合物。本发明还涉及使用本发明化合物或包含本发明化合物的制药组合物抑制sEH和治疗与其相关的疾病的方法。
• sEH inhibitors and their use
  申请人：Glaxosmithkline, LLC

  公开号：US08008483B2

  公开（公告）日：2011-08-30

  The invention is directed to novel sEH inhibitors and their use in the treatment of diseases mediated by the sEH enzyme. Specifically, the invention is directed to compounds according to Formula I: wherein R1, R2, R3, R5a, R6a A, B, Y, x, and m are defined below, and to pharmaceutically-acceptable salts thereof. The compounds of the invention are sEH inhibitors and can be used in the treatment of diseases mediated by the sEH enzyme, such as hypertension. Accordingly, the invention is further directed to pharmaceutical compositions comprising a compound of the invention. The invention is still further directed to methods of inhibiting sEH and treatment of conditions associated therewith using a compound of the invention or a pharmaceutical composition comprising a compound of the invention.

  本发明涉及新型sEH抑制剂及其在治疗由sEH酶介导的疾病中的应用。具体而言，本发明涉及符合式I的化合物：其中R1、R2、R3、R5a、R6a、A、B、Y、x和m如下所定义，以及其药学上可接受的盐。本发明的化合物是sEH抑制剂，可用于治疗由sEH酶介导的疾病，如高血压。因此，本发明还涉及包含本发明化合物的制药组合物。本发明还进一步涉及使用本发明化合物或包含本发明化合物的制药组合物抑制sEH和治疗与之相关的病症的方法。
• Small Molecule Inhibitors of the Neuropilin-1 Vascular Endothelial Growth Factor A (VEGF-A) Interaction
  作者：Ashley Jarvis、Charles K. Allerston、Haiyan Jia、Birger Herzog、Acely Garza-Garcia、Natalie Winfield、Katie Ellard、Rehan Aqil、Rosemary Lynch、Chris Chapman、Basil Hartzoulakis、James Nally、Mark Stewart、Lili Cheng、Malini Menon、Michelle Tickner、Snezana Djordjevic、Paul C. Driscoll、Ian Zachary、David L. Selwood

  DOI：10.1021/jm901755g

  日期：2010.3.11

  We report the molecular design and synthesis of EG00229,2, the first small molecule ligand for the VEGF-A receptor neuropilin 1 (NRP1) and the structural characterization of NRP1-ligand complexes by NMR spectroscopy and X-ray crystallography. Mutagenesis Studies localized VEGF-A binding in the NRP1 b1 domain and it peptide Fragment of VEGF-A was shown to bind at the same site by NMR, providing the basis for small molecule design. Compound 2 demonstrated inhibition of VEGF-A binding to NRP1 and attenuated VEGFR2 phosphorylation in endothelial cells. Inhibition of migration of endothelial cells was also observed. The viability of A549 lung carcinoma cells wits reduced by 2, and it increased the potency of the cytotoxic agents paclitaxel and 5-fluorouracil when given in combination. These studies provide the basis for design of specific small molecule inhibitors of ligand binding to NRP1.
• NOVEL SEH INHIBITORS AND THEIR USE
  申请人：GlaxoSmithKline LLC

  公开号：EP2209376A1

  公开（公告）日：2010-07-28
• US8008483B2
  申请人：——

  公开号：US8008483B2

  公开（公告）日：2011-08-30