(1S,2S)-3,3-Dimethyl-cyclopropane-1,2-dicarboxylic acid diethyl ester | 67945-22-6

• 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
• 英文名称: (1S,2S)-3,3-Dimethyl-cyclopropane-1,2-dicarboxylic acid diethyl ester
• 英文别名: trans-Diethyl 3,3-dimethylcyclopropane-1,2-dicarboxylate；diethyl (1S,2S)-3,3-dimethylcyclopropane-1,2-dicarboxylate
• CAS: 67945-22-6
• 化学式: C₁₁H₁₈O₄
• 分子量: 214.262
• InChiKey: MPRMNWDIYNBXRC-HTQZYQBOSA-N

物化性质

• 沸点：
  274.39°C (rough estimate)
• 密度：
  1.0010 (rough estimate)
• 稳定性/保质期：

  遵照规定使用和储存，则不会分解。

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  15
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.82
• 拓扑面积：
  52.6
• 氢给体数：
  0
• 氢受体数：
  4

SDS

Name:	trans-Diethyl caronate Material Safety Data Sheet
Synonym:	1,2-Cyclopropanedicarboxylic acid, 3,3-dimethyl-, diethyl ester, trans-
CAS:	67945-22-6

Section 1 - Chemical Product MSDS Name:trans-Diethyl caronate Material Safety Data Sheet
Synonym:1,2-Cyclopropanedicarboxylic acid, 3,3-dimethyl-, diethyl ester, trans-

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
67945-22-6	trans-Diethyl caronate	>95	unlisted

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

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
Ingestion of large amounts may cause gastrointestinal irritation.
The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause 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: In case of contact, immediately flush eyes with plenty of water for at least 15 minutes. Get medical aid.
Skin:
In case of contact, flush skin with plenty of water. Remove contaminated clothing and shoes. Get medical aid if irritation develops and persists. Wash clothing before reuse.
Ingestion:
If swallowed, do not induce vomiting unless directed to do so by medical personnel. Never give anything by mouth to an unconscious person. Get medical aid.
Inhalation:
If inhaled, remove to fresh air. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:

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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.
Extinguishing Media:
Use foam, dry chemical, or carbon dioxide.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Clean up spills immediately, observing precautions in the Protective Equipment section.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Wash hands before eating. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Avoid ingestion and inhalation.
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 general or local exhaust ventilation to keep airborne concentrations below the permissible exposure limits.
Exposure Limits CAS# 67945-22-6: 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: Liquid
Color: clear, colorless
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
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: C11H18O4
Molecular Weight: 214.26

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Extreme temperatures.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 67945-22-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
trans-Diethyl caronate - 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
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
RID/ADR
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing group:

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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# 67945-22-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 67945-22-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 67945-22-6 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：

  三甲基铝 、 N1-(4-bromobenzyl)-4-(quinolin-2-ylmethoxy)benzene-1,2-diamine 、 (1S,2S)-3,3-Dimethyl-cyclopropane-1,2-dicarboxylic acid diethyl ester 在 碳酸氢钠 、 乙酸乙酯 、 Sodium sulfate-III 、 乙醇 、 盐酸 作用下， 以 二氯甲烷 为溶剂， 反应 17.0h， 生成 racemic trans-Ethyl 3-(1-(4-bromobenzyl)-5-(quinolin-2-ylmethoxy)-1H-benzo[d]imidazol-2-yl)-2,2-dimethylcyclopropanecarboxylate
  参考文献：
  名称：

  1,2,5-SUBSTITUTED BENZIMIDAZOLES AS FLAP MODULATORS

  摘要：

  本发明涉及式（I）化合物，其溶剂化物、水合物和药学上可接受的盐，其中环A、R1、R5和R6如本文所定义，作为FLAP调节剂有用。本发明还涉及包含式（I）化合物的制药组合物。制备和使用式（I）化合物的方法也属于本发明的范围。

  公开号：

  US20160046600A1

文献信息

• 1,2,5-substituted benzimidazoles as FLAP modulators
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：US09067917B2

  公开（公告）日：2015-06-30

  The present invention relates to compounds of Formula (I), and solvates, hydrates, and pharmaceutically acceptable salts thereof, wherein ring A, R1, R5 and R6 are as defined herein, useful as FLAP modulators. The invention also relates to pharmaceutical compositions comprising compounds of Formula (I). Methods of making and using the compounds of Formula (I) are also within the scope of the invention.

  本发明涉及式（I）化合物，其溶剂化物、水合物和药学上可接受的盐，其中环A，R1，R5和R6如所定义，可用作FLAP调节剂。本发明还涉及包含式（I）化合物的药物组合物。制备和使用式（I）化合物的方法也在本发明的范围内。
• US20140275028A1
  申请人：——

  公开号：——

  公开（公告）日：——
• USE OF SUBSTITUTED CYCLOPROPANE ACID DERIVATIVES FOR PRODUCING DRUGS FOR USE IN THE TREATMENT OF METABOLIC SYNDROME
  申请人：Kadereit Dieter

  公开号：US20080045590A1

  公开（公告）日：2008-02-21

  Disclosed is the use of certain substituted cyclopropane acid derivatives of Formula 1 as defined herein and of their physiologically tolerated salts for treating metabolic syndrome and related disorders.
• US8222240B2
  申请人：——

  公开号：US8222240B2

  公开（公告）日：2012-07-17