4-乙酰基-4-乙氧基羰基庚二酸 | 72653-14-6

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: 4-乙酰基-4-乙氧基羰基庚二酸
• 英文名称: 1,5-di-tert-butyl 3-ethyl 3-acetylpentane-1,3,5-tricarboxylate
• 英文别名: 4-acetyl-4-(ethoxycarbonyl)heptanedioic acid；4-acetyl-4-(ethoxycarbonyl)pimelic acid；4-acetyl-4-ethoxycarbonylheptanedioic acid；4-Acetyl-4-aethoxycarbonyl-pimelinsaeure
• CAS: 72653-14-6
• 化学式: C₁₂H₁₈O₇
• 分子量: 274.271
• InChiKey: OYYWSHUPASUUHF-UHFFFAOYSA-N

物化性质

• 熔点：
  105 °C
• 沸点：
  504.5±50.0 °C(Predicted)
• 密度：
  1.266±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.1
• 重原子数：
  19
• 可旋转键数：
  10
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  118
• 氢给体数：
  2
• 氢受体数：
  7

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2918990090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Name:	4-Acetyl-4-(ethoxycarbonyl)heptanedioic acid 97% Material Safety Data Sheet
Synonym:	Ethyl 2,2-bis(2-carboxyethyl)acetoacetat
CAS:	72653-14-6

Section 1 - Chemical Product MSDS Name:4-Acetyl-4-(ethoxycarbonyl)heptanedioic acid 97% Material Safety Data Sheet
Synonym:Ethyl 2,2-bis(2-carboxyethyl)acetoacetat

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
72653-14-6	4-Acetyl-4-(ethoxycarbonyl)heptanedioi	97%	unlisted

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.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes 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. 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.
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:
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# 72653-14-6: 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: pale yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 105 - 108 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: C12H18O7
Molecular Weight: 274

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide, acrid smoke and fumes.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 72653-14-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Acetyl-4-(ethoxycarbonyl)heptanedioic acid - 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: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 72653-14-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 72653-14-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 72653-14-6 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：

  4-乙酰基-4-乙氧基羰基庚二酸 在 盐酸 、 氢氧化钾 、 氯化亚砜 、 sodium azide 、 硫酸 、 sulfur tetrafluoride 、 三氟化硼乙醚 、 水 、 sodium methylate 、 potassium acetate 、 乙酸酐 、 一水合肼 作用下， 以 甲醇 、 乙醇 、 二氯甲烷 、 水 、 1,2-二氯乙烷 、 丙酮 、 二乙二醇 、 苯 为溶剂， 260.0 ℃ 、1.33 kPa 条件下， 反应 96.0h， 生成 4-氟双环[2.2.2]辛烷-1-胺
  参考文献：
  名称：

  Synthesis of 4-substituted bicyclo[2.2.2]oct-1-yl fluorides

  摘要：

  DOI：

  10.1021/jo00136a028
• 作为产物：
  描述：

  3-乙酰基戊烷-1,3,5-三羧酸三乙酯 在 sodium hydroxide 作用下， 生成 4-乙酰基-4-乙氧基羰基庚二酸
  参考文献：
  名称：

  模具合成冯4-取代双环[2.2.2] oct-1- yl - p-硝基苯并磺酰基

  摘要：

  4-取代双环[2.2.2]辛-1-基-对硝基苯磺酸盐的合成

  DOI：

  10.1002/hlca.19790620830

文献信息

• [EN] PYRAZOLE AMIDE DERIVATIVE<br/>[FR] DÉRIVÉ DE PYRAZOLE AMIDE
  申请人：TEIJIN PHARMA LTD

  公开号：WO2015129926A1

  公开（公告）日：2015-09-03

  The present invention relates to a novel compound having a function of inhibiting RORγ activity. The present invention also relates to pharmaceutical composition comprising the compound, a use of the compound in treating or preventing autoimmune diseases, inflammatory diseases, metabolic diseases, or cancer diseases.

  本发明涉及一种新型化合物，具有抑制RORγ活性的功能。本发明还涉及包括该化合物的药物组合物，以及在治疗或预防自身免疫疾病、炎症性疾病、代谢性疾病或癌症疾病中使用该化合物的用途。
• Die Synthese von 4-substituierten Bicyclo[2.2.2]oct-1-yl-p-nitrobenzolsulfonaten
  作者：Cyril A. Grob、Roland Rich

  DOI：10.1002/hlca.19790620830

  日期：1979.12.12

  Synthesis of 4-Substituted Bicyclo[2.2.2]oct-1-yl-p-Nitrobenzenesulfonates

  4-取代双环[2.2.2]辛-1-基-对硝基苯磺酸盐的合成
• Novel antibacterial agents
  申请人：Christensen G. Burton

  公开号：US20070134729A1

  公开（公告）日：2007-06-14

  This invention relates to novel multibinding compounds (agents) that are antibacterial agents. The multibinding compounds of the invention comprise from 2-10 ligands covalently connected by a linker or linkers, wherein each of said ligands in their monovalent (i.e., unlinked) state have the ability to bind to a an enzyme involved in cell wall biosynthesis and metabolism, a precursor used in the synthesis of the bacterial cell wall and/or the bacterial cell surface thereby interfere with the synthesis and/or metabolism of the cell wall. In particular the multibinding compounds of the invention comprise from 2-10 ligands covalently connected by a linker or linkers, wherein each of said ligands has a ligand domain capable of binding to penicillin binding proteins, a transpeptidase enzyme, a substrate of a transpeptidase enzyme, a beta-lactamase enzyme, pencillinase enzyme, cephalosporinase enzyme, a transglycoslase enzyme, or a transglycosylase enzyme substrate; Preferably, the ligands are selected from the beta lactam or glycopeptide class of antibacterial agents.

  本发明涉及一种新型多结合化合物（药剂），其为抗菌剂。该发明的多结合化合物由2-10个配体通过连接剂或连接剂共价连接而成，其中每个单价（即未连接的）配体具有与细胞壁生物合成和代谢中的酶、合成细菌细胞壁和/或细菌细胞表面的前体有结合能力，从而干扰细胞壁的合成和/或代谢。特别地，本发明的多结合化合物由2-10个配体通过连接剂或连接剂共价连接而成，其中每个配体具有能够结合青霉素结合蛋白、横向肽酶酶、横向肽酶酶底物、β-内酰胺酶、青霉素酶、头孢菌素酶、横向转移酶酶或横向转移酶酶底物的配体结构域。优选地，配体选自β-内酰胺类或糖肽类抗菌剂。
• Photoinitiator, novel compound, and photocurable composition
  申请人：Lachowicz Artur

  公开号：US20050256218A1

  公开（公告）日：2005-11-17

  A photoinitiator is provided which exhibits excellent photosensitivity, yields colorless products, and is usable in thick layer UV curable coating. A novel chemical compound is also provided which is usable for the photoinitator. Photocurable composition is also provided which has these properties. The photoinitiator consists essentially of a compound having a molecular weight of 1000 or less, and having a chemical structure represented by the following formula (1), wherein R 3 and R 4 independently denote a specific alkyl group, and R 1 and R 2 independently denote an electron attracting group or a specific alkyl group, and weight percentage of a chemical structure element represented by the following formula (2), which is expressed in formula (1) based on the total molecular weight of the compound, is 17% to 54% by mass.

  提供了一种光引发剂，其具有优异的光敏度，产物无色，并可用于厚层紫外线固化涂层。还提供了一种新的化合物，可用于制备光引发剂。同时提供了具有这些特性的光固化组合物。该光引发剂基本上由分子量小于或等于1000的化合物组成，其化学结构由以下公式（1）表示，其中R3和R4独立地表示特定的烷基，R1和R2独立地表示电子吸引基团或特定的烷基，根据化合物的总分子量，以下公式（2）所表示的化学结构元素的重量百分比在17%至54%之间。
• Beta2-Adrenergic Receptor Agonists
  申请人：Moran Edmund J.

  公开号：US20080269344A1

  公开（公告）日：2008-10-30

  Disclosed are multibinding compounds which are β2 adrenergic receptor agonists and are useful in the treatment and prevention of respiratory diseases such as asthma, bronchitis. They are also useful in the treatment of nervous system injury and premature labor.

  本发明涉及多结合化合物，其是β2肾上腺素能受体激动剂，可用于治疗和预防哮喘、支气管炎等呼吸系统疾病。它们还可用于治疗神经系统损伤和早产。