methyl 1-methylcyclohexanecarboxylate | 825-04-7

• 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
• 英文名称: methyl 1-methylcyclohexanecarboxylate
• 英文别名: 1-methyl-1-cyclohexanecarboxylic acid methyl ester；methyl ester of 1-methylcyclohexanecarboxylic acid；methyl 1-(1-methylcyclohexane) carboxylate；1-methyl-cyclohexanecarboxylic acid methyl ester；1-Methyl-cyclohexancarbonsaeure-methylester；1-methyl-1-methoxycarbonyl-cyclohexane；methyl 1-methylcyclohexane-1-carboxylate
• CAS: 825-04-7
• 化学式: C₉H₁₆O₂
• 分子量: 156.225
• InChiKey: NKZISBBWNQEPAH-UHFFFAOYSA-N

物化性质

• 溶解度：
  溶于DCM、乙酸乙酯
• 保留指数：
  1026;1026

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.89
• 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

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: Methyl 1-methylcyclohexane-1-carboxylate
Synonyms:

---

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

---

Section 3. Composition/information on ingredients.
Ingredient name: Methyl 1-methylcyclohexane-1-carboxylate
CAS number: 825-04-7

---

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.

---

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.

---

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.

---

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:

---

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.

---

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: C9H16O2
Molecular weight: 156.2

---

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

---

Section 11. Toxicological information
No data.

---

Section 12. Ecological information
No data.

---

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.

---

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

---

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.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  methyl 1-methylcyclohexanecarboxylate 在 lithium aluminium tetrahydride 、 pyridinium chlorochromate 作用下， 以 二氯甲烷 为溶剂， 反应 32.0h， 生成 1-甲基环己烷-1-甲醛
  参考文献：
  名称：

  实用高效的含β-季中心氨基酸衍生物的方法：在丙型肝炎病毒NS3丝氨酸蛋白酶抑制剂的合成中的应用

  摘要：

  利用非对映选择性Strecker反应，已经开发出一种实用而有效的合成含β-季中心氨基酸衍生物的途径。该方法用于制备> 100 g的β-甲基环己基甘氨酸衍生物21。在P3位置掺入一些受阻氨基酸衍生物会产生有效的HCV NS3丝氨酸蛋白酶抑制剂。

  DOI：

  10.1016/j.tetlet.2007.07.002
• 作为产物：
  描述：

  乙酰基环己烷 在 水 、 氢溴酸 、 溴 、 sodium methylate 作用下， 生成 methyl 1-methylcyclohexanecarboxylate
  参考文献：
  名称：

  The Reaction of the Isomeric α-Bromomethyl Cyclohexyl Ketones with Sodium Methoxide

  摘要：

  DOI：

  10.1021/ja01163a022
• 作为试剂：
  描述：

  环己甲酸甲酯 、 dimethyl aluminum selenide 在 methyl 1-methylcyclohexanecarboxylate 、 环己基乙酸甲酯 作用下， 以 甲苯 为溶剂， 反应 48.0h， 生成 methyl selenoester of cyclohexanecarbocyclic acid
  参考文献：
  名称：

  Selenoesters in organic synthesis. 1. Conversion of mixed carboxylic acid esters to selenoesters

  摘要：

  DOI：

  10.1007/bf00950159

文献信息

• <i>N</i>-Ammonium Ylide Mediators for Electrochemical C–H Oxidation
  作者：Masato Saito、Yu Kawamata、Michael Meanwell、Rafael Navratil、Debora Chiodi、Ethan Carlson、Pengfei Hu、Longrui Chen、Sagar Udyavara、Cian Kingston、Mayank Tanwar、Sameer Tyagi、Bruce P. McKillican、Moses G. Gichinga、Michael A. Schmidt、Martin D. Eastgate、Massimiliano Lamberto、Chi He、Tianhua Tang、Christian A. Malapit、Matthew S. Sigman、Shelley D. Minteer、Matthew Neurock、Phil S. Baran

  DOI：10.1021/jacs.1c03780

  日期：2021.5.26

  taking a first-principles approach guided by computation, these new mediators were identified and rapidly expanded into a library using ubiquitous building blocks and trivial synthesis techniques. The ylide-based approach to C–H oxidation exhibits tunable selectivity that is often exclusive to this class of oxidants and can be applied to real-world problems in the agricultural and pharmaceutical sectors

  强 C(sp 3 )-H 键的位点特异性氧化在有机合成中具有无可争议的效用。从简化对代谢物的获取和先导化合物的后期多样化到截断逆合成计划，学术界和工业界都越来越需要新的试剂和方法来实现这种转变。当前化学试剂的一个主要缺点是在结构和反应性方面缺乏多样性，这阻碍了用于快速筛选的组合方法的使用。在这方面，定向进化仍然最有希望在各种复杂环境中实现复杂的 C-H 氧化。在此，我们提出了一个设计合理的平台，该平台使用N-铵叶立德作为电化学驱动的氧化剂，用于位点特异性、化学选择性 C(sp 3 )-H 氧化。通过采用以计算为指导的第一性原理方法，这些新的介质被识别出来，并使用无处不在的构建块和简单的合成技术迅速扩展到一个库中。基于叶立德的 C-H 氧化方法表现出可调的选择性，这通常是此类氧化剂独有的，可应用于农业和制药领域的实际问题。
• [EN] SULFUR COMPOUNDS AS INHIBITORS OF HEPATITIS C VIRUS NS3 SERINE PROTEASE<br/>[FR] COMPOSES SOUFRES EN TANT QU'INHIBITEURS DE LA PROTEASE SERINE NS3 DU VIRUS DE L'HEPATITE C
  申请人：SCHERING CORP

  公开号：WO2005087731A1

  公开（公告）日：2005-09-22

  The present invention discloses novel compounds which have HCV protease inhibitory activity as well as methods for preparing such compounds. In another embodiment, the invention discloses pharmaceutical compositions comprising such compounds as well as methods of using them to treat disorders associated with the HCV protease.

  本发明揭示了具有HCV蛋白酶抑制活性的新化合物，以及制备这些化合物的方法。在另一实施例中，本发明揭示了包含这些化合物的药物组合物，以及使用它们治疗与HCV蛋白酶相关的疾病的方法。
• 1-Methylcarbapenem derivatives
  申请人：SANKYO COMPANY, LIMITED

  公开号：US20040014962A1

  公开（公告）日：2004-01-22

  1-Methylcarbapenem compounds having antibacterial activity, pharmacologically acceptable esters or salts thereof and pharmaceutical compositions (particularly antibacterial agents) containing them as an active ingredient are described. In addition, the invention includes the use of these compounds, ester derivatives or salts for the manufacture of pharmaceutical compositions, or a method for the prevention or treatment of diseases (particularly bacterial infections) by administering a pharmacologically effective amount of the compounds, ester derivatives or salts to warm-blooded animals (particularly human beings).

  描述了具有抗菌活性的1-甲基碳青霉烯化合物、它们的药物可接受的酯或盐，以及含有它们作为活性成分的药物组合物（特别是抗菌剂）。此外，发明包括这些化合物、酯衍生物或盐用于制造药物组合物，或通过向温血动物（特别是人类）投给药物有效量的这些化合物、酯衍生物或盐，用于预防或治疗疾病（特别是细菌感染）的方法。
• [EN] CYCLOBUTENEDIONE GROUPS-CONTAINING COMPOUNDS AS INHIBITORS OF HEPATITIS C VIRUS NS3 SERINE PROTEASE<br/>[FR] GROUPES CYCLOBUTENEDIONE CONTENANT DES COMPOSES SERVANT D'INHIBITEURS A LA SERINE PROTEASE NS3 DU VIRUS DE L'HEPATITE C
  申请人：SCHERING CORP

  公开号：WO2005085197A1

  公开（公告）日：2005-09-15

  The present invention discloses novel compounds which have HCV protease inhibitory activity as well as methods for preparing such compounds. In another embodiment, the invention discloses pharmaceutical compositions comprising such compounds as well as methods of using them to treat disorders associated with the HCV protease.

  本发明公开了具有HCV蛋白酶抑制活性的新化合物，以及制备这种化合物的方法。在另一实施方式中，本发明公开了包含这种化合物的药物组合物，以及使用它们治疗与HCV蛋白酶相关的疾病的方法。
• Novel aminopyridine compounds having Syk inhibitory activity
  申请人：Kodama Yoshitoshi

  公开号：US20060205731A1

  公开（公告）日：2006-09-14

  The present invention relates to an aminopyridine compound represented by the following general formula (I) or a salt thereof and an Syk inhibitor containing the compound or a salt thereof as an active ingredient. Here, X 1 , X 2 , X 3 , Z, Y 1 , Y 2 represent a carbon atom or a nitrogen atom, R, R 1 , R 5 , R 6 represent a hydrogen atom, an alkyl group, etc., and R 7 represents a hydrogen atom, a halogen atom, a nitro group, a cyano group, —C p H 2(p-1) (R a1 )(R a2 )—O—R a3 , —C(═O)—R d1 , a 5- or 6-membered saturated heterocyclic group, an aromatic heterocyclic group, —N(R h1 )(R h2 ), etc. The aminopyridine compound of the present invention has not only high Syk inhibitory activity but also properties to selectively inhibit Syk.

  本发明涉及以下一般式（I）所表示的氨基吡啶化合物或其盐，以及含有该化合物或其盐作为活性成分的Syk抑制剂。在这里，X1、X2、X3、Z、Y1、Y2代表碳原子或氮原子，R、R1、R5、R6代表氢原子、烷基等，R7代表氢原子、卤原子、硝基、氰基、—CpH2(p-1)(Ra1)(Ra2)—O—Ra3、—C(═O)—Rd1、5-或6-成员饱和杂环基、芳香杂环基、—N(Rh1)(Rh2)等。本发明的氨基吡啶化合物不仅具有高Syk抑制活性，还具有选择性抑制Syk的特性。