1-苄基-2,5-吡咯烷二羧酸二乙酯 | 17740-40-8

• 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: 1-苄基-2,5-吡咯烷二羧酸二乙酯
• 中文别名: N-苄基-2,5-吡咯二羧酸二乙酯；1-苄基-2,5-吡咯烷羧酸二乙酯
• 英文名称: 1-benzyl-2,5-dicarbethoxypyrrolidine
• 英文别名: 2,5-diethyl 1-benzylpyrrolidine-2,5-dicarboxylate；diethyl 1-benzylpyrrolidine-2,5-dicarboxylate；N-Benzyl-pyrrolidin-2,5-dicarbonsaeurediethylester；1-Benzyl-pyrrolidin-2,5-dicarbonsaeurediethylester；1-benzyl-pyrrolidine-2,5-dicarboxylic acid diethyl ester；1-Benzyl-pyrrolidin-2,5-dicarbonsaeure-diaethylester；diethyl meso-1-benzyl-2,5-pyrrolidinedicarboxylate；1-benzyl-2,5-bis(ethoxycarbonyl)pyrrolidine；N-benzyl-2,5-dicarbethoxypyrrolidine；diethyl 1-benzyl-2,5-pyrrolidinedicarboxylate
• CAS: 17740-40-8
• 化学式: C₁₇H₂₃NO₄
• mdl: MFCD00830964
• 分子量: 305.374
• InChiKey: LDUSEIANLSWKPY-UHFFFAOYSA-N

物化性质

• 沸点：
  138 °C(Press: 1 Torr)
• 密度：
  1.146±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  22
• 可旋转键数：
  8
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.529
• 拓扑面积：
  55.8
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 危险品标志：
  C
• 危险类别码：
  R34
• 海关编码：
  2933990090
• 安全说明：
  S26,S36/37/39,S45
• 危险性防范说明：
  P280,P305+P351+P338,P310
• 危险性描述：
  H302,H315,H319,H332,H335

SDS

Name:	Diethyl 1-benzylpyrrolidine-2 5- dicarboxylate 97% Material Safety Data Sheet
Synonym:
CAS:	17740-40-8

Section 1 - Chemical Product MSDS Name:Diethyl 1-benzylpyrrolidine-2 5- dicarboxylate 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
17740-40-8	Diethyl 1-benzylpyrrolidine-2,5-dicarb	97%	unlisted

Hazard Symbols: C
Risk Phrases: 34

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Causes burns.
Potential Health Effects
Eye:
Causes eye burns.
Skin:
Causes skin burns.
Ingestion:
Causes gastrointestinal tract burns.
Inhalation:
Causes chemical burns to the respiratory tract.
Chronic:
Not available.

---

Section 4 - FIRST AID MEASURES
Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately.
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Do not induce vomiting. Get medical aid immediately.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.
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 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.

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Section 7 - HANDLING and STORAGE
Handling:
Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Use only in a chemical fume hood.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Corrosives area.

---

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# 17740-40-8: 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: Liquid
Color: colorless
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 134 - 136 deg C
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: C17H23NO4
Molecular Weight: 305

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

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 17740-40-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Diethyl 1-benzylpyrrolidine-2,5-dicarboxylate - 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: AMINES, LIQUID, CORROSIVE, N.O.S.*
Hazard Class: 8
UN Number: 2735
Packing Group: III
IMO
Shipping Name: AMINES, LIQUID, CORROSIVE, N.O.S.
Hazard Class: 8
UN Number: 2735
Packing Group: III
RID/ADR
Shipping Name: AMINES, LIQUID, CORROSIVE, N.O.S.
Hazard Class: 8
UN Number: 2735
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 34 Causes burns.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 17740-40-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 17740-40-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 17740-40-8 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：

  1-苄基-2,5-吡咯烷二羧酸二乙酯 在 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 为溶剂， 反应 0.08h， 生成 英文名称:(1-BENZYLPYRROLIDINE-2,5-DIYL)DIMETHANOL
  参考文献：
  名称：

  3,8-二氮杂双环[3.2.1]辛烷类似物的改进的和可扩展的过程

  摘要：

  开发了一种改进的和可扩展的取代3,8-二氮杂双环[3.2.1]辛烷的方法。ñ -苄基-2,5-二乙酯基-吡咯烷2减少到ñ -苄基-2,5- dihydroxymethylpyrrolidine 9，随后脱苄基化，得到Ñ -Boc-2,5- dihydroxymethylpyrrolidine 10。二醇10甲磺酸化并用苄胺环化后，分5步以42％的总收率获得了3,8-二氮杂双环[3.2.1]辛烷类似物12的各种骨架。

  DOI：

  10.1016/j.cclet.2010.11.030
• 作为产物：
  描述：

  2,5-二溴己二酸二乙酯 、 苄胺 在 potassium carbonate 作用下， 以 水 、 甲苯 为溶剂， 反应 24.0h， 以77.7%的产率得到1-苄基-2,5-吡咯烷二羧酸二乙酯
  参考文献：
  名称：

  四环嘧啶酮类化合物、其制备方法、其组合物和用途

  摘要：

  一种式(I)所示的四环嘧啶酮类化合物或其药学上可接受的盐，具有式(I)所示的结构，是一种全新的Lp‑PLA2抑制剂，可用于治疗神经退行性相关疾病，如阿尔茨海默病(AD)、青光眼、年龄相关的黄斑变性(AMD)，或者包括动脉粥样硬化等心血管疾病。

  公开号：

  CN112574221B

文献信息

• [EN] CHEMICAL COMPOUNDS<br/>[FR] COMPOSÉS CHIMIQUES
  申请人：GLAXOSMITHKLINE LLC

  公开号：WO2010120854A1

  公开（公告）日：2010-10-21

  The invention is directed to to substituted indazole derivatives. Specifically, the invention is directed to compounds according to Formula I: wherein R1 - R6 and X are defined herein. The compounds of the invention are inhibitors of PDK1 and can be useful in the treatment of disorders characterized by constitutively activated ACG kinases such as cancer and more specifically leukemia and cancers of the breast, colon, and lung. Accordingly, the invention is further directed to pharmaceutical compositions comprising a compound of the invention. The invention is still further directed to methods of inhibiting PDK1 activity and treatment of disorders associated therewith using a compound of the invention or a pharmaceutical composition comprising a compound of the invention.

  本发明涉及取代吲唑衍生物。具体而言，本发明涉及根据公式I的化合物：其中R1-R6和X在此定义。本发明的化合物是PDK1的抑制剂，可用于治疗由组成性激活的ACG激酶（如癌症，特别是白血病、乳腺癌、结肠癌和肺癌）引起的疾病。因此，本发明进一步涉及包含本发明化合物的药物组合物。本发明还进一步涉及使用本发明化合物或包含本发明化合物的药物组合物来抑制PDK1活性和治疗相关疾病的方法。
• [EN] SUBSTITUTED PHENYLOXAZOLIDINONES FOR ANTIMICROBIAL THERAPY<br/>[FR] PHENYL-OXAZOLIDINONES SUBSTITUÉES POUR LA THÉRAPIE ANTIMICROBIENNE
  申请人：THE GLOBAL ALLIANCE FOR TB DRUG DEV INC

  公开号：WO2017015106A1

  公开（公告）日：2017-01-26

  The present invention relates to novel oxazolidinones (Formula I): or a pharmaceutically acceptable salt having ring A characterized by N-containing monocyclic, bicyclic or spirocyclic substituents, to their preparation, and to their use as drugs for treating Mycobacterium tuberculosis and other microbial infections, either alone or in combination with other anti-infective treatments.

  本发明涉及新型噁唑烷酮（化学式I）：或具有由含氮的单环、双环或螺环取代基特征的环A的药用盐，以及其制备方法，以及作为用于治疗结核分枝杆菌和其他微生物感染的药物的用途，可以单独使用或与其他抗感染治疗结合使用。
• [EN] DICYANOPYRROLIDINES AS DIPEPTIDYL PEPTIDASE IV INHIBITORS<br/>[FR] DICYANOPYRROLIDINES INHIBITEURS DE LA DIPEPTIDYL PEPTIDASE IV
  申请人：PFIZER PROD INC

  公开号：WO2005095339A1

  公开（公告）日：2005-10-13

  The invention provides compounds of formula (I), the prodrugs and stereoisomers thereof, and the pharmaceutically acceptable salts of the compounds, prodrugs, and stereoisomers, wherein wherein R is as defined herein; pharmaceutical compositions thereof; combinations thereof; and uses thereof in the treatment of diabetic complications including diabetic neuropathy, diabetic nephropathy, diabetic microangiopathy, and the like.

  该发明提供了如下式（I）的化合物，其前药和立体异构体，以及该化合物、前药和立体异构体的药用可接受盐，其中R如本文所定义；其药物组合物；其组合物；以及在治疗糖尿病并发症包括糖尿病神经病变、糖尿病肾病、糖尿病微血管病变等方面的用途。
• Streamlined Synthesis of a Bicyclic Amine Moiety Using an Enzymatic Amidation and Identification of a Novel Solid Form
  作者：Maria S. Brown、Michaella A. Caporello、Adam E. Goetz、Amber M. Johnson、Kris N. Jones、Kevin M. Knopf、Samir A. Kulkarni、Taegyo Lee、Bryan Li、Cuong V. Lu、Javier Magano、Angela L. A. Puchlopek-Dermenci、Giselle P. Reyes、Sally Gut Ruggeri、Lulin Wei、Gerald A. Weisenburger、Richard A. Wisdom、Mengtan Zhang

  DOI：10.1021/acs.oprd.1c00120

  日期：2021.6.18

  to the synthesis of a 3,8-diazabicyclo[3.2.1]octane derivative that result in a reduced step count and higher overall efficiency compared to previously published syntheses. Our method includes optimization and mechanistic understanding of a key diastereoselective cyclization to achieve a >95:5 diastereomeric ratio, as well as demonstration of a unique enzyme-catalyzed amidation reaction using hexamethyldisilazane

  我们描述了对 3,8-二氮杂双环 [3.2.1] 辛烷衍生物合成的一系列改进，与之前发表的合成相比，这些改进减少了步数并提高了整体效率。我们的方法包括对关键的非对映选择性环化进行优化和机理理解，以实现 > 95:5 的非对映体比例，以及展示使用六甲基二硅氮烷作为氨源和清除剂的独特酶催化酰胺化反应。最后，我们确定了目标化合物的新型共晶固体形式，可提供更高的纯度和材料特性。新化学方法可制备 > 100 kg 目标化合物的演示有助于说明新工艺的稳健性。
• 3-Alkenyl-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid compounds
  申请人：Fujisawa Pharmaceutical Company, Ltd.

  公开号：US04923857A1

  公开（公告）日：1990-05-08

  The invention relates to an antimicrobial compound of the formula: ##STR1## in which R.sup.1 is carboxy or protected carboxy, R.sup.2 is hydroxy(lower)alkyl or protected hydroxy(lower)alkyl, R.sup.3 and R.sup.4 are each hydrogen or lower alkyl, and R.sup.5 is saturated 4 to 6-membered heteromonocyclic group containing 1 to 4 nitrogen atom(s), saturated 5 or 6-membered heteromonocyclic group containing 1 to 2 oxygen atom(s) and 1 to 3 nitrogen atom(s) or saturated 5 or 6-membered heteromonocyclic group containing 1 to 2 sulfur atom(s) and 1 to 3 nitrogen atom(s), wherein said aliphatic heterocyclic group may be substituted by one or more suitable substituent(s) selected from a group consisting of hydroxy, protected hydroxy, hydroxy(lower)alkyl, protected hydroxy(lower)alkyl, halogen, lower alkoxy, lower alkyl, lower alkoxy(lower)alkyl, imino, protected imino, lower alkylamino, protected lower alkylamino, mono(or di)-(lower)alkylcarbamoyloxy, lower alkylidene, lower alkanimidoyl and imino-protective group, or pharmaceutically acceptable salts thereof.

  本发明涉及一种抗微生物化合物，其化学式为：##STR1## 其中，R.sup.1是羧基或保护羧基，R.sup.2是羟基（较低）烷基或保护羟基（较低）烷基，R.sup.3和R.sup.4分别是氢或较低烷基，R.sup.5是饱和的4到6元杂环含有1到4个氮原子的杂单环基，饱和的5或6元杂环含有1到2个氧原子和1到3个氮原子的杂单环基，或饱和的5或6元杂环含有1到2个硫原子和1到3个氮原子的杂单环基，其中所述脂环杂环基可以被一个或多个适当的取代基所取代，所述取代基被选择自羟基，保护羟基，羟基（较低）烷基，保护羟基（较低）烷基，卤素，较低烷氧基，较低烷基，较低烷氧基（较低）烷基，亚氨基，保护亚氨基，较低烷基氨基，保护较低烷基氨基，单（或二）-（较低）烷基氨基甲酰氧基，较低烷基亚烯基，较低烷基亚胺基和亚氨基保护基组成的一组中的一个或多个适当的取代基所选，或其药学上可接受的盐。