环丙烷羧酸叔丁酯 | 87661-20-9

• 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: 环丙烷羧酸叔丁酯
• 中文别名: 环丙甲酸叔丁酯
• 英文名称: tert-butyl cyclopropanecarboxylate
• 英文别名: t-butyl cyclopropanecarboxylate
• CAS: 87661-20-9
• 化学式: C₈H₁₄O₂
• mdl: MFCD09836696
• 分子量: 142.198
• InChiKey: FTEAAYMAQFBUJJ-UHFFFAOYSA-N

物化性质

• 沸点：
  154 °C
• 密度：
  1.012±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  10
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.875
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2916209090
• 危险性防范说明：
  P264,P270,P301+P312,P330
• 危险性描述：
  H302
• 储存条件：
  室温和干燥环境

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: tert-Butyl cyclopropanecarboxylate
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: tert-Butyl cyclopropanecarboxylate
CAS number: 87661-20-9

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels, refrigerated.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C8H14O2
Molecular weight: 142.2

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

上下游信息

• 上游原料

  中文名称	英文名称	CAS号	化学式	分子量
  4-氯丁酸叔丁酯	tert-butyl 4-chlorobutyrate	3153-32-0	C8H15ClO2	178.659

• 下游产品

  中文名称	英文名称	CAS号	化学式	分子量
  ——	1,1-dimethylethyl 1-ethylcyclopropanecarboxylate	1194258-22-4	C10H18O2	170.252
  ——	tert-butyl 1-(2-oxoethyl)cyclopropane-1-carboxylate	452911-09-0	C10H16O3	184.235
  ——	tert-butyl 1-propylcyclopropane-1-carboxylate	——	C11H20O2	184.279
  ——	1-allyl-cyclopropanecarboxylic acid tert-butyl ester	108546-98-1	C11H18O2	182.263

反应信息

• 作为反应物：
  描述：

  环丙烷羧酸叔丁酯 在 tris-(dibenzylideneacetone)dipalladium(0) 、 20% palladium hydroxide-activated charcoal 、 R-(+)-1,1'-联萘-2,2'-双二苯膦 正丁基锂 、 氢气 、 二异丙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 、 sodium t-butanolate 作用下， 以 四氢呋喃 、 乙醇 、 正己烷 、 N,N-二甲基甲酰胺 、 甲苯 为溶剂， -70.0~110.0 ℃ 、101.33 kPa 条件下， 反应 24.0h， 生成 (+/-)-tert-butyl 1-(3-{[2-(4-bromophenyl)-2-cyclopentylacetyl]amino}-4-fluorobenzyl)cyclopropanecarboxylate
  参考文献：
  名称：

  Substituted 1-benzylcycloalkylcarboxylic acids and the use thereof

  摘要：

  本申请涉及新型的取代1-苄基环烷基羧酸衍生物，及其制备方法，用于治疗和/或预防疾病的应用，以及用于生产用于治疗和/或预防疾病的药物的应用，特别用于治疗和/或预防心血管疾病。

  公开号：

  US20120172448A1
• 作为产物：
  描述：

  环丙基甲酰氯 在 正丁基锂 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 反应 1.5h， 生成 环丙烷羧酸叔丁酯
  参考文献：
  名称：

  [EN] 4-PHENYLPIPERIDINE DERIVATIVES AS RENIN INHIBITORS
  [FR] DERIVES DE 4-PHENYLPIPERIDINE UTILISES EN TANT QU'INHIBITEURS DE LA RENINE

  摘要：

  本发明的化合物具有以下式（I）的结构，对天然酶肾素表现出抑制活性。因此，具有式（I）的化合物可用于治疗高血压、动脉粥样硬化、不稳定性冠状动脉综合征、充血性心力衰竭、心肌肥大、心脏纤维化、心肌梗死后心肌病、舒张功能障碍、慢性肾病、肝纤维化、糖尿病引起的并发症，如肾病、血管病和神经病变、冠状动脉疾病、血管成形术后再狭窄、眼内压升高、青光眼、异常血管生长、高醛固酮症、认知障碍、阿尔茨海默病、痴呆症、焦虑状态和认知障碍。

  公开号：

  WO2005051911A1

文献信息

• SOLUBLE GUANYLATE CYCLASE STIMULATORS
  申请人：Berger Raphaelle

  公开号：US20170174693A1

  公开（公告）日：2017-06-22

  The invention provides compounds of the Formula (I) or a pharmaceutically acceptable salts thereof, wherein X, Y, Z, R 1 , R 2 , R 4 , R a , and the subscripts m, p, and q are as described herein. The compounds or their pharmaceutically acceptable salts can modulate the body's production of cyclic guanosine monophosphate (“cGMP”), and are generally suitable for the therapy and prophylaxis of diseases which are associated with a disturbed cGMP balance. The invention also provides pharmaceutical compositions which comprise compounds of Formula (I) or pharmaceutically acceptable salts thereof. The invention also relates to methods for use of the compounds or their pharmaceutically acceptable salts in the therapy and prophylaxis of the abovementioned diseases and for preparing pharmaceuticals for this purpose.

  该发明提供了Formula (I)的化合物或其药用盐，其中X、Y、Z、R1、R2、R4、Ra以及下标m、p和q如本文所述。这些化合物或其药用盐可以调节人体对环鸟苷酸单磷酸（“cGMP”）的产生，并通常适用于治疗和预防与扰乱的cGMP平衡相关的疾病。该发明还提供了包含Formula (I)的化合物或其药用盐的药物组合物。该发明还涉及使用这些化合物或其药用盐在治疗和预防上述疾病以及为此目的制备药物的方法。
• Benzimidazolone carboxylic acid derivatives
  申请人：Ando Koji

  公开号：US20050277671A1

  公开（公告）日：2005-12-15

  This invention relates to compounds of the formula (I): wherein R 1 , R 2 , R 3 , A and m are each as described herein or a pharmaceutically acceptable salt or solvate thereof, and compositions containing such compounds and the use of such compounds in the treatment of a condition mediated by 5-HT 4 receptor activity such as, but not limited to, gastroesophageal reflux disease, gastrointestinal disease, gastric motility disorder, non-ulcer dyspepsia, functional dyspepsia, irritable bowel syndrome (IBS), constipation, dyspepsia, esophagitis, gastroesophageral disease, nausea, central nervous system disease, Alzheimer's disease, cognitive disorder, emesis, migraine, neurological disease, pain, cardiovascular disorders such as cardiac failure and heart arrhythmia, diabetes and apnea syndrome.

  这项发明涉及以下式（I）的化合物： 其中R1、R2、R3、A和m如本文所述，或其药学上可接受的盐或溶剂，以及含有这种化合物的组合物和利用这种化合物治疗由5-HT4受体活性介导的疾病的用途，例如但不限于胃食管反流病、胃肠疾病、胃动力障碍、非溃疡性消化不良、功能性消化不良、肠易激综合征（IBS）、便秘、消化不良、食管炎、胃食管疾病、恶心、中枢神经系统疾病、阿尔茨海默病、认知障碍、呕吐、偏头痛、神经系统疾病、疼痛、心血管疾病如心力衰竭和心律失常、糖尿病和呼吸暂停综合征。
• Generation and Reactions of Lithiated<i>tert</i>-Butyl and 2,6-Di(<i>tert</i>-butyl)-4-methylphenyl Cyclopropanecarboxylates
  作者：Robert Häner、Thomas Maetzke、Dieter Seebach

  DOI：10.1002/hlca.19860690720

  日期：1986.10.29

  tert-Butyl and 2,6-di(tert-butyl)-4-methylphenyl (BHT) cyclopropanecarboxylates (4, 6, 24, 25) are lithiated with LiN(i-Pr)2 and t-BuLi, respectively. Reactions with alkyl halides, aldehydes, acyl chlorides, and heteroelectrophiles give α-substituted BHT esters which can be cleaved (t-BuOK/H2O/THF) to the corresponding carboxylic acids or reduced (LiAlH4/THF) to the cyclopropanemethanols.

  叔丁基和2,6-二（叔丁基）-4-甲基苯基（BHT）环丙烷羧酸酯（4，6，24，25）的与锂化的LiN（I-PR）2和吨分别正丁基锂。与烷基卤化物，醛，酰氯和杂亲电试剂的反应得到α-取代的BHT酯，其可以被裂解（t- BuOK / H 2 O / THF）成相应的羧酸或被还原（LiAlH 4 / THF）成环丙烷甲醇。
• Rhodium-Catalyzed Cyclization of <i>O</i> ,ω-Unsaturated Alkoxyamines: Formation of Oxygen-Containing Heterocycles
  作者：Julien Escudero、Véronique Bellosta、Janine Cossy

  DOI：10.1002/anie.201710895

  日期：2018.1.8

  O,ω‐Unsaturated N‐tosyl alkoxyamines undergo unexpected RhIII‐catalyzed intramolecular cyclization by oxyamination to produce oxygen‐containing heterocycles. Mechanistic studies show that an aziridine intermediate seems to be responsible for the formation of the heterocycles, possibly via a RhV species.

  O，ω-不饱和N-甲苯磺酰基烷氧基胺通过氧化作用经历了Rh Rh催化的不可思议的Rh III分子内环化反应，生成了含氧杂环。机理研究表明，氮丙啶中间体似乎是可能通过Rh V物种造成了杂环的形成。
• [EN] COMBINATIONS OF HEPATITIS C VIRUS INHIBITORS<br/>[FR] ASSOCIATIONS D'INHIBITEURS DU VIRUS DE L'HÉPATITE C
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2015005901A1

  公开（公告）日：2015-01-15

  The present disclosure is generally directed to antiviral compounds, and more specifically directed to combinations of compounds which can inhibit the function of the NS5A protein encoded by Hepatitis C virus (HCV), compositions comprising such combinations, and methods for inhibiting the function of the NS5A protein.

  本公开涉及抗病毒化合物，更具体地涉及能够抑制由丙型肝炎病毒（HCV）编码的NS5A蛋白功能的化合物组合，包括这种组合的组合物，以及抑制NS5A蛋白功能的方法。