(1S,3s)-n-boc-1-氨基环戊烷-3-羧酸甲酯 | 329910-39-6

• 物质功能分类: 化学试剂 - 有机试剂 - 酯类
• 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: (1S,3s)-n-boc-1-氨基环戊烷-3-羧酸甲酯
• 中文别名: (1S,3S)-N-BOC-1-氨基环戊烷-3-羧酸甲酯
• 英文名称: (1S,3S)-1-(tert-butoxycarbonylamino)cyclopentane-3-carboxylic acid methyl ester
• 英文别名: (1S,3S)-3-tert-butoxycarbonylaminocyclopentanecarboxylic acid methyl ester；methyl (1S,3S)-3-((tert-butoxycarbonyl)amino)cyclopentane-1-carboxylate；(1S,3S)-methyl 3-((tert-butoxycarbonyl)amino)cyclopentanecarboxylate；(1S,3S)-3-(tert-butoxycarbonylamino)-1-cyclopentanecarboxylic acid methyl ester；(1S,3S)-3-tert-butoxycarbonylamino-cyclopentanecarboxylic acid methyl ester；(1s,3s)-N-Boc-1-aminocyclopentane-3-carboxylic acid methyl ester；methyl (1S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
• CAS: 329910-39-6
• 化学式: C₁₂H₂₁NO₄
• 分子量: 243.303
• InChiKey: ZZGMDDXYOHHJMT-IUCAKERBSA-N

物化性质

• 沸点：
  386.17°C (rough estimate)
• 密度：
  1.1177 (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)：
  1.7
• 重原子数：
  17
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  64.6
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 安全说明：
  S24/25
• 危险性防范说明：
  P501,P270,P264,P280,P302+P352,P337+P313,P305+P351+P338,P362+P364,P332+P313,P301+P312+P330
• 危险性描述：
  H302,H315,H319
• 储存条件：
  存放于阴凉干燥处。

SDS

Name:	(1S 3S)-N-BOC-1-Aminocyclopentane-3-Carboxylic Acid Methyl Ester Material Safety Data Sheet
Synonym:	(1S,3S)-N-tert-Butoxycarbonyl-1-Aminocyclopentane-3-Carboxylic Acid Methyl Ester
CAS:	329910-39-6

Section 1 - Chemical Product MSDS Name:(1S 3S)-N-BOC-1-Aminocyclopentane-3-Carboxylic Acid Methyl Ester Material Safety Data Sheet
Synonym:(1S,3S)-N-tert-Butoxycarbonyl-1-Aminocyclopentane-3-Carboxylic Acid Methyl Ester

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
329910-39-6	(1S,3S)-N-BOC-1-Aminocyclopentane-3-Ca	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.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Use with adequate ventilation.
Minimize dust generation and accumulation. 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 cool, dry, well-ventilated area away from incompatible substances.

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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# 329910-39-6: 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: Solid
Color: white to off-white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 75.3 deg C
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: C12H21NO4
Molecular Weight: 243.3

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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, dust generation.
Incompatibilities with Other Materials:
Oxidizing agents.
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# 329910-39-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
(1S,3S)-N-BOC-1-Aminocyclopentane-3-Carboxylic Acid Methyl Ester, 95%, (98% E.E.) - 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
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# 329910-39-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 329910-39-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 329910-39-6 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：

  (1S,3s)-n-boc-1-氨基环戊烷-3-羧酸甲酯 在 氩 、 水 、 乙酸乙酯 、 Brine 作用下， 以 四氢呋喃 为溶剂， 反应 2.0h， 以to give crude 4.25 g ((1S,3S)-3-Hydroxymethyl-cyclopentyl)-carbamic acid tert-butyl ester (97% yield)的产率得到((1S,3S)-3-hydroxymethylcyclopentyl)carbamic acid tert-butyl ester
  参考文献：
  名称：

  Macrocyclic Urea Derivatives as Inhibitors of TAFIa, Their Preparation and Their Use as Pharmaceuticals

  摘要：

  本发明涉及公式I（I）的大环脲衍生物，其中R1，R2，R3，V和Y的定义如下。公式I的化合物是TAFIa（激活的凝血酶可激活纤溶抑制剂）酶的抑制剂。本发明还涉及制备公式I化合物的过程以及将其用作药物的用途。

  公开号：

  US20160137618A1
• 作为产物：
  描述：

  (1S,4R)-4-甲基环戊-2-烯甲酸甲酯盐酸盐 在 Crabtree's catalyst TEA 、 氢气 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 88.0h， 生成 (1S,3s)-n-boc-1-氨基环戊烷-3-羧酸甲酯
  参考文献：
  名称：

  对映纯4-（叔丁氧基羰基氨基）环戊-1-烯羧酸甲酯的高选择性定向氢化

  摘要：

  同时使用的ñ -叔叔丁氧羰和羟基定向加氢方法得到的3-基本上单非对映体（叔丁氧基羰基）-4- hydroxycyclopentanecarboxylic酸甲酯和3-（叔丁氧基羰基）环戊烷羧酸甲酯进行说明。这些结果结合了第一个报道的官能化环戊烯的氨基甲酸酯定向加氢反应。

  DOI：

  10.1016/s0040-4039(00)02210-3

文献信息

• IRAK DEGRADERS AND USES THEREOF
  申请人：Kymera Therapeutics, Inc.

  公开号：US20190192668A1

  公开（公告）日：2019-06-27

  The present invention provides compounds, compositions thereof, and methods of using the same.

  本发明提供了化合物、其组合物以及使用这些化合物的方法。
• [EN] HETEROARYL SUBSTITUTED AMINOPYRIDINE COMPOUNDS<br/>[FR] COMPOSÉS AMINOPYRIDINE SUBSTITUÉS PAR UN HÉTÉROARYLE
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2016210036A1

  公开（公告）日：2016-12-29

  Disclosed are compounds of Formula (I) Formula(I) or salts thereof, wherein HET is a heteroaryl selected from oxazolyl, pyrazolyl, imidazo[l,2-b]pyridazin-3-yl, and pyrazolo[l,5-a]pyrimidin-3-yl, wherein said heteroaryl is attached to the pyridinyl group in the compound of Formula (I) by a carbon ring atom in the heteroaryl and wherein said heteroaryl is substituted with zero to 2 Rb; and R1, R3, and Rb are define herein. Also disclosed are methods of using such compounds as modulators of IRAK4, and pharmaceutical compositions comprising such compounds. These compounds are useful in treating, preventing, or slowing inflammatory and autoimmune diseases, or in the treatment of cancer.

  公开的是Formula(I)的化合物或其盐，其中HET是从噁唑基、吡唑基、咪唑并[1,2-b]吡啶-3-基和吡唑并[1,5-a]嘧啶-3-基中选择的杂芳基，其中所述杂芳基通过杂芳基中的一个碳环原子连接到Formula(I)化合物中的吡啶基，并且所述杂芳基被取代为零至2个Rb；R1、R3和Rb在此处定义。还公开了将这些化合物用作IRAK4调节剂的方法，以及包含这些化合物的药物组合物。这些化合物在治疗、预防或减缓炎症性和自身免疫性疾病，或治疗癌症方面是有用的。
• Pyrrolopyrazinyl Urea Kinase Inhibitors
  申请人：Bamberg Joe Timothy

  公开号：US20100144745A1

  公开（公告）日：2010-06-10

  The present invention relates to the use of novel pyrrolopyrazinyl urea derivatives of Formula I, wherein the variables R 1 , R 2 , R 3 , R 4 , and R 5 are defined as described herein, which inhibit JAK and are useful for the treatment of auto-immune and inflammatory diseases.

  本发明涉及使用式I的新型吡咯吡嗪基脲衍生物，其中变量R1、R2、R3、R4和R5如本文所述定义，这些衍生物抑制JAK并可用于治疗自身免疫和炎症性疾病。
• Amine Compounds
  申请人：Ohmori Yutaka

  公开号：US20080200535A1

  公开（公告）日：2008-08-21

  There is provided a compound exhibiting an activity of suppressing immune response with reduced adverse drug reactions, which compound is useful in the chemotherapy for preventing or treating, for example, a wide range of various autoimmune diseases including systemic erythematodes, chronic rheumatoid arthritis, Type I diabetes, inflammatory bowel disease, biliary cirrhosis, uveitis, multiple sclerosis or other disorders, or chronic inflammatory diseases, or cancers, lymphoma or leukemia, or resistance to organ or tissue transplantation or rejection against transplantation. Novel amine compounds having an S1P1/Edg1 receptor agonist effect, possible stereoisomers or racemic bodies of the compounds, or pharmacologically acceptable salts, hydrates or solvates of the compound, the stereoisomers or the racemic bodies, or prodrugs of the compounds, the stereoisomers, the racemic bodies, the salts, the hydrates or the solvates, are provided.

  提供了一种化合物，具有抑制免疫反应并减少不良药物反应的活性，该化合物在化疗中用于预防或治疗各种自身免疫性疾病，包括系统性红斑狼疮、慢性类风湿关节炎、I型糖尿病、炎症性肠病、胆汁性肝硬化、葡萄膜炎、多发性硬化或其他疾病，慢性炎症性疾病，癌症，淋巴瘤或白血病，器官或组织移植的抗性或对移植的排斥。提供了具有S1P1/Edg1受体激动剂作用的新型胺类化合物，可能是这些化合物的立体异构体或消旋体，或这些化合物、立体异构体或消旋体的药理学上可接受的盐、水合物或溶剂合物，或这些化合物、立体异构体、消旋体、盐、水合物或溶剂的前药。
• Grafting Aminocyclopentane Carboxylic Acids onto the RGD Tripeptide Sequence Generates Low Nanomolar α_Vβ₃/α_Vβ₅ Integrin Dual Binders
  作者：Giovanni Casiraghi、Gloria Rassu、Luciana Auzzas、Paola Burreddu、Enrico Gaetani、Lucia Battistini、Franca Zanardi、Claudio Curti、Giuseppe Nicastro、Laura Belvisi、Ilaria Motto、Massimo Castorina、Giuseppe Giannini、Claudio Pisano

  DOI：10.1021/jm050698x

  日期：2005.12.1

  the low nanomolar range. The three-dimensional (3D) NMR solution structures were determined, and docking studies to X-ray crystal structure of the extracellular segment of integrin alphaVbeta3 in complex with the reference compound EMD121974 were performed on selected analogues to elucidate the interplay between structure and function in these systems and to evidence the subtle bases for receptorial recognition

  以手性非外消旋形式制备了11个γ-氨基环戊烷羧酸（Acpca）平台，包括四个二羟基代表分子（19-22），三个羟基类似物（34-36）和四个脱氧衍生物（30-33）。然后通过混合固相/溶液方案将这些简单的单元嫁接到Arg-Gly-Asp（RGD）三肽构架上，从而提供11种环-[-Arg-Gly-Asp-Acpca-]型大环类似物的集合体-11。评价各个化合物对αVbeta3和αVbeta5整联蛋白受体的结合亲和力。与参考化合物EMD121974和ST1646相比，类似物10表现出非常有趣的活性谱（IC50 / alphaVbeta3 = 1.5 nM； IC50 / alphaVbeta5 = 0.59 nM）。密切相关的同类物6、8 和9也被证明是出色的双重粘合剂，其活性水平在低纳摩尔范围内。确定了三维（3D）NMR溶液结构，并在选定的类似物上与参照化合物EMD121974进行了整合素α