(R)-(+)-2-苯基丁二酸 | 119807-84-0

• 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: (R)-(+)-2-苯基丁二酸
• 中文别名: (R)-(+)-2-苯基丁二酸1-甲基酯；2-苯基丁二酸1-甲基酯；(R)-(+)-2-苄基丁二酸1-甲酯
• 英文名称: (2R)-methyl 2-benzylsuccinic acid
• 英文别名: (R)-2-benzylsuccinic acid methyl ester；(R)-3-benzyl-4-methoxy-4-oxobutanoic acid；(3R)-3-benzyl-4-methoxy-4-oxobutanoic acid
• CAS: 119807-84-0
• 化学式: C₁₂H₁₄O₄
• mdl: MFCD00211258
• 分子量: 222.241
• InChiKey: BUNMUVFKMIOEQU-SNVBAGLBSA-N

物化性质

• 沸点：
  323.41°C (rough estimate)
• 密度：
  1.1995 (rough estimate)
• 稳定性/保质期：
  如果按照规定使用和储存，则不会分解，未有已知危险反应。请避免与氧化物接触。

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  16
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  63.6
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  29171990
• 包装等级：
  III
• 安全说明：
  S24/25
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Name:	(R)-2-Benzylsuccinic acid-1-methyl ester 95% (98% E.E.) Material Safety Data Sheet
Synonym:	(R)-3-Methoxycarbonyl-4-phenylbutyric acid
CAS:	119807-84-0

Section 1 - Chemical Product MSDS Name:(R)-2-Benzylsuccinic acid-1-methyl ester 95% (98% E.E.) Material Safety Data Sheet
Synonym:(R)-3-Methoxycarbonyl-4-phenylbutyric acid

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
119807-84-0	(R)-2-Benzylsuccinic acid-1-methyl est	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. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Runoff from fire control or dilution water may cause pollution.
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:
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# 119807-84-0: Personal Protective Equipment Eyes: Wear chemical splash goggles.
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: C12H14O4
Molecular Weight: 222.24

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not currently available.
Conditions to Avoid:
Incompatible materials, excess heat.
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# 119807-84-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
(R)-2-Benzylsuccinic 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# 119807-84-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 119807-84-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 119807-84-0 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：

  (R)-(+)-2-苯基丁二酸 在 溴 、 mercury(II) oxide 作用下， 以 二氯甲烷 为溶剂， 反应 10.0h， 生成 methyl 2-(S)-[(dimethylphosphoryl)methyl]-3-phenylpropanoate
  参考文献：
  名称：

  Asymmetric Synthesis of 2-Alkyl-3-phosphonopropanoic Acids via P−C Bond Formation and Hydrogenation

  摘要：

  Allylic acetates, formed by the acetylation of Baylis Hillman adducts, undergo addition of phosphorus nucleophiles to give stereoselectively the Z-unsaturated esters. TFA cleavage of the tert-butyl ester and asymmetric hydrogenation of the unsaturated acid yields the phosphono alkyl propanoic acid moiety, commonly found in phosphonate- and phosphinate-based enzyme inhibitors.

  DOI：

  10.1021/ol701500s
• 作为产物：
  描述：

  (E)-3-(methoxycarbonyl)-4-phenylbut-3-enoic acid 在 dichloro ((S)-(-)-2,2-bis(diphenylphosphino)-1,1-binaphthyl)ruthenium(I) 、 氢气 、 二环己胺 作用下， 以 甲醇 、 水 为溶剂， 60.0 ℃ 、413.69 kPa 条件下， 反应 30.0h， 以58.6%的产率得到(R)-(+)-2-苯基丁二酸
  参考文献：
  名称：

  [EN] COMPOUNDS, PHARMACEUTICAL COMPOSITION AND METHODS FOR USE IN TREATING METABOLIC DISORDERS
  [FR] COMPOSÉS, COMPOSITION PHARMACEUTIQUE ET MÉTHODES POUR APPLICATION AU TRAITEMENT DE TROUBLES MÉTABOLIQUES

  摘要：

  公开号：

  WO2010066682A4

文献信息

• Asymmetric Hydrogenation of Itaconic Acid and Enol Acetate Derivatives with the Rh-TangPhos Catalyst
  作者：Wenjun Tang、Duan Liu、Xumu Zhang

  DOI：10.1021/ol0272592

  日期：2003.1.1

  [reaction: see text] The Rh-TangPhos catalyst has been used for asymmetric hydrogenation of itaconic acid and enol acetate derivatives. A variety of chiral 2-substituted succinic acids and chiral acetates have been obtained in excellent ee values (up to 99% ee).

  [反应：见正文] Rh-TangPhos催化剂已用于衣康酸和烯醇乙酸酯衍生物的不对称氢化。已经获得了各种具有出色ee值（最高ee为99％）的手性2-取代的琥珀酸和手性乙酸酯。
• Rh-Catalyzed Asymmetric Hydroformylation of Functionalized 1,1-Disubstituted Olefins
  作者：Xiao Wang、Stephen L. Buchwald

  DOI：10.1021/ja2092689

  日期：2011.11.30

  The first method for the highly enantioselective rhodium-catalyzed hydroformylation of 1,1-disubstituted olefins has been developed. By employing either of the P-chirogenic phosphine ligands BenzP* and QuinoxP*, linear aldehydes with β-chirality can be prepared in a highly enantioselective fashion with good chemo- and regioselectivities.

  已开发出第一种对 1,1-二取代烯烃进行高度对映选择性的铑催化加氢甲酰化的方法。通过使用 P-手性膦配体 BenzP* 和 QuinoxP* 中的任一个，可以以高度对映选择性的方式制备具有 β-手性的线性醛，并具有良好的化学和区域选择性。
• INHIBITORS OF ANTIGEN PRESENTATION BY MHC CLASS II MOLECULES AND METHODS OF USE THEREOF
  申请人：Olson Gary L.

  公开号：US20110217324A1

  公开（公告）日：2011-09-08

  Provided herein are novel compounds, pharmaceutical compositions containing such compounds and methods for their use. In particular, the compounds described herein are useful for the treatment or prevention of diseases associated with T cell proliferation such as autoimmune diseases and disorders.

  本文提供了新型化合物、含有这些化合物的药物组合物以及使用它们的方法。特别是，本文所描述的化合物对于治疗或预防与T细胞增殖有关的疾病，如自身免疫性疾病和紊乱，是有用的。
• METHODS FOR THE USE OF INHIBITORS OF ANTIGEN PRESENTATION BY MHC CLASS II MOLECULES
  申请人：Olson Gary Lee

  公开号：US20090111755A1

  公开（公告）日：2009-04-30

  The present invention relates to compounds, pharmaceutical compositions containing such compounds and methods for their use. In particular, the compounds of the invention are useful for the treatment or prevention of diseases associated with T cell proliferation such as autoimmune diseases and disorders.

  本发明涉及化合物、含有这些化合物的药物组合物以及它们的使用方法。特别地，本发明的化合物对于治疗或预防与T细胞增殖相关的疾病，如自身免疫性疾病和紊乱，是有用的。
• COMPOUNDS, PHARMACEUTICAL COMPOSITION AND METHODS FOR USE IN TREATING METABOLIC DISORDERS
  申请人：Hoveyda Hamid

  公开号：US20110230477A1

  公开（公告）日：2011-09-22

  The present invention is directed to novel compounds of formula (I) and their use in treating metabolic diseases.

  本发明涉及式（I）的新化合物及其在治疗代谢性疾病方面的应用。