(S)-2-(环己基甲基)琥珀酸-1-甲酯 | 220497-69-8

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 中文名称: (S)-2-(环己基甲基)琥珀酸-1-甲酯
• 中文别名: (S)-(-)-2-(环己基甲基)-1-琥珀酸甲酯；(S)-4-甲氧基-3-环已基甲基-4-氧代丁酸
• 英文名称: (S)-3-methoxycarbonyl-4-cyclohexylbutyric acid
• 英文别名: (S)-2-cyclohexylmethyl-succinic acid 1-methyl ester；(S)-2-(Cyclohexylmethyl)succinic acid-1-methyl ester；(3S)-3-(cyclohexylmethyl)-4-methoxy-4-oxobutanoic acid
• CAS: 220497-69-8
• 化学式: C₁₂H₂₀O₄
• mdl: MFCD01311762
• 分子量: 228.288
• InChiKey: TYYNOKUMAOAVBK-JTQLQIEISA-N

物化性质

• 沸点：
  330.1°C (rough estimate)
• 密度：
  1.094
• 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)：
  2.7
• 重原子数：
  16
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.833
• 拓扑面积：
  63.6
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 安全说明：
  S24/25

SDS

Name:	(S)-2-(Cyclohexylmethyl)Succinic Acid-1-Methyl Ester 95% (98% E.E.) Material Safety Data Sheet
Synonym:	(S)-4-Cyclohexyl-3-(Methoxycarbonyl)Butyric Acid
CAS:	220497-69-8

Section 1 - Chemical Product MSDS Name:(S)-2-(Cyclohexylmethyl)Succinic Acid-1-Methyl Ester 95% (98% E.E.) Material Safety Data Sheet
Synonym:(S)-4-Cyclohexyl-3-(Methoxycarbonyl)Butyric Acid

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
220497-69-8	(S)-2-(Cyclohexylmethyl)Succinic Acid-	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:
May cause irritation of the digestive tract. 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: 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. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. 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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam. Use agent most appropriate to extinguish fire.

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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. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Use with adequate ventilation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a dry area. Keep refrigerated. (Store below 4C/39F.)

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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# 220497-69-8: 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: Viscous liquid
Color: yellow
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: C12H20O4
Molecular Weight: 228.28

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
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# 220497-69-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
(S)-2-(Cyclohexylmethyl)Succinic Acid-1-Methyl Ester - 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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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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# 220497-69-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 220497-69-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 220497-69-8 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：

  (S)-2-(环己基甲基)琥珀酸-1-甲酯 在 硼烷 、 甲醇 作用下， 以 四氢呋喃 为溶剂， 反应 2.58h， 生成 (S)-2-cyclohexylmethyl-4-hydroxy-butyric acid methyl ester
  参考文献：
  名称：

  3-CARBOXYPROPYL-AMINOTETRALIN DERIVATIVES AND RELATED COMPOUNDS AS MU OPIOID RECEPTOR ANTAGONISTS

  摘要：

  这项发明提供了式(I)的3-羧基丙基-氨基四氢萘化合物：其中R1、R2、R3、R4、R5和R6在规范中定义，或其药用盐，这些化合物是μ阿片受体拮抗剂。该发明还提供了包含这类化合物的药物组合物，使用这类化合物治疗与μ阿片受体活性相关的疾病的方法，以及用于制备这类化合物的工艺和中间体。

  公开号：

  US20090149535A1
• 作为产物：
  描述：

  2-Cyclohexylmethylidenesuccinic acid 1-methyl ester 在 [Rh(CLPF-R)(COD)]BF₄ 氢气 作用下， 以 甲醇 为溶剂， 45.0 ℃ 、500.01 kPa 条件下， 反应 18.0h， 以100%的产率得到(S)-2-(环己基甲基)琥珀酸-1-甲酯
  参考文献：
  名称：

  NOVEL BISPHOSPHINE LIGAND

  摘要：

  提供了一个由以下一般式（I）表示的化合物：【其中R1代表氢原子，或烷基团，R2代表羟基烷基团，或三芳基甲氧基烷基团，或R1和R2结合在一起表示—C(R3)(R4)—（R3和R4代表氢原子，烷基团，或羟基，或R3和R4可以结合在一起表示酮基），或—C(R5)(R6)—O—C(R7)(R8)—（R5到R8代表氢原子，烷基团，或羟基，或R5和R6可以结合在一起表示酮基，R7和R8可以结合在一起表示酮基）；Ar1到Ar4独立地代表芳基（芳基可能具有1到5个相同或不同的取代基），*1到*4表示不对称碳，配置在*1和*2之间为顺式，*3和*4之间为顺式，*2和*3之间为反式】。提供了一种可以轻松合成并给出显示出优越不对称催化剂活性的过渡金属配合物的光学活性膦配体。

  公开号：

  US20080242534A1

文献信息

• 3-CARBOXYPROPYL-AMINOTETRALIN DERIVATIVES AND RELATED COMPOUNDS AS MU OPIOID RECEPTOR ANTAGONISTS
  申请人：Trapp Sean G.

  公开号：US20090149535A1

  公开（公告）日：2009-06-11

  The invention provides 3-carboxypropyl-aminotetralin compounds of formula (I): wherein R 1 , R 2 , R 3 , R 4 , R 5 , and R 6 are defined in the specification, or a pharmaceutically-acceptable salt thereof, that are antagonists at the mu opioid receptor. The invention also provides pharmaceutical compositions comprising such compounds, methods of using such compounds to treat conditions associated with mu opioid receptor activity, and processes and intermediates useful for preparing such compounds.

  这项发明提供了式(I)的3-羧基丙基-氨基四氢萘化合物：其中R1、R2、R3、R4、R5和R6在规范中定义，或其药用盐，这些化合物是μ阿片受体拮抗剂。该发明还提供了包含这类化合物的药物组合物，使用这类化合物治疗与μ阿片受体活性相关的疾病的方法，以及用于制备这类化合物的工艺和中间体。
• Crystalline forms of a 3-carboxypropyl-aminotetralin compound
  申请人：Theravance, Inc.

  公开号：US08101794B2

  公开（公告）日：2012-01-24

  The invention provides crystalline solid forms of (S)-4-((2S,3S)-7-carbamoyl-1,1 -diethyl-3-methoxy-1,2,3,4-tetrahydronaphthalen-2-ylamino)-2-cyclohexylmethyl-butyric acid. The invention also provides pharmaceutical compositions comprising such crystalline solid forms, methods of using such crystalline solid forms to treat diseases associated with mu opioid receptor activity, and processes useful for preparing such crystalline solid forms.

  该发明提供了(S)-4-((2S,3S)-7-氨甲酰基-1,1-二乙基-3-甲氧基-1,2,3,4-四氢萘基-2-基)环己基甲基-丁酸的晶体固态形式。该发明还提供了包含这种晶体固态形式的制药组合物，使用这种晶体固态形式治疗与μ阿片受体活性相关的疾病的方法，以及用于制备这种晶体固态形式的有用过程。
• 3-carboxypropyl-aminotetralin derivatives and related compounds as mu opioid receptor antagonists
  申请人：Theravance, Inc.

  公开号：US08106232B2

  公开（公告）日：2012-01-31

  The invention provides 3-carboxypropyl-aminotetralin compounds of formula (I): wherein R1, R2, R3, R4, R5, and R6 are defined in the specification, or a pharmaceutically-acceptable salt thereof, that are antagonists at the mu opioid receptor. The invention also provides pharmaceutical compositions comprising such compounds, methods of using such compounds to treat conditions associated with mu opioid receptor activity, and processes and intermediates useful for preparing such compounds.

  本发明提供了式(I)的3-羧基丙基-氨基四氢萘化合物：其中R1、R2、R3、R4、R5和R6在说明书中定义，或其药学上可接受的盐，这些化合物是μ阿片受体拮抗剂。本发明还提供包括此类化合物的制药组合物，使用这种化合物治疗与μ阿片受体活性相关的病症的方法，以及用于制备这种化合物的过程和中间体。
• WO2007/123957
  申请人：——

  公开号：——

  公开（公告）日：——
• 3-CARBOXYPROPYL-AMINOTETRALIN DERIVATIVES AS MU OPIOID RECEPTOR ANTAGONISTS
  申请人：Theravance, Inc.

  公开号：EP2231585B1

  公开（公告）日：2013-02-13