?-2-异丙基琥珀酸甲酯 - CAS号 220498-08-8

物化性质

沸点：

225.17°C (rough estimate)
密度：

1.0817 (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)：

0.9
重原子数：

12
可旋转键数：

5
环数：

0.0
sp3杂化的碳原子比例：

0.75
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

SDS：d325b7cec6cf8218e6cdb0f24ae593b9

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Name:	(R)-2-Isopropylsuccinic Acid-1-Methyl Ester 95% (98% E.E.) Material Safety Data Sheet
Synonym:	(R)-3-Methoxycarbonyl-4-Methylpentanoic Acid
CAS:	220498-08-8

Section 1 - Chemical Product MSDS Name:(R)-2-Isopropylsuccinic Acid-1-Methyl Ester 95% (98% E.E.) Material Safety Data Sheet
Synonym:(R)-3-Methoxycarbonyl-4-Methylpentanoic Acid

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
220498-08-8	(R)-2-Isopropylsuccinic Acid-1-Methyl	95%	unlisted

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

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.

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.

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. Use agent most appropriate to extinguish fire.

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.

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.)

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# 220498-08-8: 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.

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: C8H14O4
Molecular Weight: 174.19

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

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 220498-08-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
(R)-2-Isopropylsuccinic Acid-1-Methyl Ester - Not listed by ACGIH, IARC, or NTP.

Section 12 - ECOLOGICAL INFORMATION

Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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.

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# 220498-08-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 220498-08-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 220498-08-8 is not listed on the TSCA inventory.
It is for research and development use only.

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

作为反应物：

描述：

?-2-异丙基琥珀酸甲酯在 N-甲基吗啉、 lithium hydroxide 、 1-羟基苯并三唑、盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺作用下，以四氢呋喃、二氯甲烷、 N,N-二甲基甲酰胺为溶剂，反应 16.0h，生成 [2S-(1(S^*),2R^*)]-1-[2-(1-methylethyl)-4-(4-morpholinyl)-1,4-dioxobutyl]-N-(1,1,1,2,2-pentafluoro-5-methyl-3-oxo-4-hexanyl)pyrrolidinecarboxamide

参考文献：

名称：

抑制人类嗜中性粒细胞弹性蛋白酶。4.设计，合成，X射线晶体学分析以及一系列P2修饰的，口服活性的肽基五氟乙基酮的结构-活性关系。

摘要：

报道了一系列人嗜中性粒细胞弹性蛋白酶（HNE）的P2修饰的口服活性肽抑制剂。这些五氟乙基酮类抑制剂是以五氟乙基酮1为模型设计的。根据从体外（测量的Ki）数据和建模研究提供的信息开发的结构-活性关系（SAR），在1的P3，P2和激活基团（AG）部分进行了合理的结构修饰，将抑制剂1插入了肽1中。 HNE的活动站点。X射线晶体学分析证实了1与猪胰弹性蛋白酶（PPE）之间的复合物以及随后的1与HNE之间的复合物，从而证实了基于模型的设计。

DOI：

10.1021/jm970812e
作为产物：

描述：

(R)-1-(methoxycarbonyl)-2-methylpropyl trifluoromethanesulfonate 在 sodium hydride 、三氟乙酸作用下，以甲苯为溶剂，反应 11.0h，生成 ?-2-异丙基琥珀酸甲酯

参考文献：

名称：

抑制人类嗜中性粒细胞弹性蛋白酶。4.设计，合成，X射线晶体学分析以及一系列P2修饰的，口服活性的肽基五氟乙基酮的结构-活性关系。

摘要：

报道了一系列人嗜中性粒细胞弹性蛋白酶（HNE）的P2修饰的口服活性肽抑制剂。这些五氟乙基酮类抑制剂是以五氟乙基酮1为模型设计的。根据从体外（测量的Ki）数据和建模研究提供的信息开发的结构-活性关系（SAR），在1的P3，P2和激活基团（AG）部分进行了合理的结构修饰，将抑制剂1插入了肽1中。 HNE的活动站点。X射线晶体学分析证实了1与猪胰弹性蛋白酶（PPE）之间的复合物以及随后的1与HNE之间的复合物，从而证实了基于模型的设计。

DOI：

10.1021/jm970812e

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文献信息

CYCLIC TETRAMER COMPOUNDS AS PROPROTEIN CONVERTASE SUBTILISIN/KEXIN TYPE 9 (PCSK9) INHIBITORS FOR THE TREATMENT OF METABOLIC DISORDERS

申请人：NOVARTIS AG

公开号：US20200164024A1

公开（公告）日：2020-05-28

The disclosure relates to inhibitors of PCSK9 useful in the treatment of cholesterol lipid metabolism, and other diseases in which PCSK9 plays a role, having the Formula (I): or a pharmaceutically acceptable salt, hydrate, solvate, prodrug, stereoisomer, N-oxide, or tautomer thereof, wherein R 1 , R 1 , R 1 , R 1 , R 1 , R 1 , R 1 , R 1 , R 1 , X 1 , X 2 , and X 3 are described herein.

该披露涉及对PCSK9的抑制剂，用于治疗胆固醇脂质代谢以及其他PCSK9发挥作用的疾病，其化学式为(I)：或其药用可接受的盐、水合物、溶剂合物、前药、立体异构体、N-氧化物或互变异构体，其中R1、R2、R3、R4、R5、R6、R7、R8、R9、X1、X2和X3如本文所述。
PIPERIDINYL DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY

申请人：Gardner Daniel S.

公开号：US20100204274A1

公开（公告）日：2010-08-12

The present application describes modulators of MIP-1α of formula (I) or stereoisomers or prodrugs or pharmaceutically acceptable salts thereof, wherein m, Q, T, W, Z, R 1 , R 3 , R 4 , R 5 , R 5a and R 5b , are as defined herein. In addition, methods of treating and preventing inflammatory diseases such as asthma and allergic diseases, as well as autoimmune pathologies such as rheumatoid arthritis and atherosclerosis using the modulators of formula (I) are disclosed.

本申请描述了公式(I)的MIP-1α的调节剂，或其立体异构体或前药或其药用可接受的盐，其中m、Q、T、W、Z、R1、R3、R4、R5、R5a和R5b如本文所定义。此外，还披露了利用公式(I)的调节剂治疗和预防哮喘和过敏病等炎症性疾病，以及类风湿关节炎和动脉粥样硬化等自身免疫病理的方法。
A hydrogen borrowing annulation strategy for the stereocontrolled synthesis of saturated aza-heterocycles

作者：Anna E. R. Chamberlain、Kieran J. Paterson、Roly J. Armstrong、Heather C. Twin、Timothy J. Donohoe

DOI：10.1039/d0cc00903b

日期：——

A hydrogen borrowing annulation strategy enables the stereocontrolled synthesis of C2, C3 and C4-substituted saturated aza-heterocycles.

一种氢借位缩合策略实现了C2、C3和C4取代饱和氮杂环的立体控制合成。
Piperidinyl derivatives as modulators of chemokine receptor activity

申请人：Gardner Daniel S.

公开号：US08501782B2

公开（公告）日：2013-08-06

The present application describes modulators of MIP-1α of formula (I) or stereoisomers or prodrugs or pharmaceutically acceptable salts thereof, wherein m, Q, T, W, Z, R1, R3, R4, R5, R5a and R5b, are as defined herein. In addition, methods of treating and preventing inflammatory diseases such as asthma and allergic diseases, as well as autoimmune pathologies such as rheumatoid arthritis and atherosclerosis using the modulators of formula (I) are disclosed.

本申请描述了MIP-1α的调节剂，其化学式为(I)，或其立体异构体或前药或药学上可接受的盐，其中m，Q，T，W，Z，R1，R3，R4，R5，R5a和R5b如本文所定义。此外，还揭示了使用化合物(I)的调节剂来治疗和预防炎症性疾病，如哮喘和过敏性疾病，以及自身免疫病理如类风湿性关节炎和动脉粥样硬化的方法。
NOVEL BICYCLIC NITROGEN CONTAINING HETEROARYL TGR5 RECEPTOR MODULATORS

申请人：Robl Jeffrey A.

公开号：US20140080788A1

公开（公告）日：2014-03-20

Novel compounds of Formula I:or an enantiomer, diastereomer, tautomer, prodrug or salt thereof, wherein m, Q, T, U, V, ring A, X, Y, R 3 , R 4 , R 4a , R 5a , R 5b , R 5c , R 5d , R 5e , R 6a , R 6b , and R 6c are defined herein, are provided which are TGR5 G protein-coupled receptor modulators. TGR5 G protein-coupled receptor modulators are useful in treating, preventing, or slowing the progression of diseases requiring TGR5 G protein-coupled receptor modulator therapy. Thus, the disclosure also concerns compositions comprising these novel compounds and methods of treating diseases or conditions related to the activity of the TGR5 G protein-coupled receptor by using any of these novel compounds or a composition comprising any of such novel compounds.

本发明提供了一种公式I的新化合物：或其对映异构体、顺反异构体、互变异构体、前药或其盐，其中m、Q、T、U、V、环A、X、Y、R3、R4、R4a、R5a、R5b、R5c、R5d、R5e、R6a、R6b和R6c的定义如本文所述，这些化合物是TGR5 G蛋白偶联受体调节剂。 TGR5 G蛋白偶联受体调节剂在治疗、预防或减缓需要TGR5 G蛋白偶联受体调节剂治疗的疾病方面具有用途。因此，本公开还涉及包含这些新化合物的组合物以及使用任何这些新化合物或包含任何这些新化合物的组合物来治疗与TGR5 G蛋白偶联受体活性相关的疾病或病症的方法。

?-2-异丙基琥珀酸甲酯 | 220498-08-8

分子结构分类

物化性质

计算性质

安全信息

SDS

反应信息

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