4-(乙酰氨基甲基)环己烷-1-羧酸酯 | 1205-58-9

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4-(乙酰氨基甲基)环己烷-1-羧酸酯
• 中文别名: 4-[(乙酰氨基)-甲基]苯甲酸
• 英文名称: 4-(acetamidomethyl)benzoic acid
• 英文别名: 4-[(Acetylamino)methyl]-benzoic acid；4-(Acetylamino-methyl)-benzoesaeure；4-Acetaminomethyl-benzoesaeure；4-acetamidomethylbenzoate；4-N-acetylaminomethylbenzoic acid
• CAS: 1205-58-9
• 化学式: C₁₀H₁₁NO₃
• mdl: MFCD06655692
• 分子量: 193.202
• InChiKey: DSEUUJNFENYHDY-UHFFFAOYSA-N

物化性质

• 熔点：
  194-196 °C
• 沸点：
  469.5±38.0 °C(Predicted)
• 密度：
  1.228±0.06 g/cm3(Predicted)
• 溶解度：
  可溶于DMSO（少许）、甲醇（少许）

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  66.4
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 危险性防范说明：
  P261,P264,P270,P271,P280,P301+P312,P302+P352,P304+P340,P305+P351+P338,P330,P332+P313,P337+P313,P362,P403+P233,P405,P501
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  2-8℃

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-(Acetamidomethyl)benzoic acid
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: 4-(Acetamidomethyl)benzoic acid
CAS number: 1205-58-9

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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.
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: C10H11NO3
Molecular weight: 193.2

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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, nitrogen oxides.

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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

反应信息

• 作为反应物：
  描述：

  4-(乙酰氨基甲基)环己烷-1-羧酸酯 在 lithium aluminium tetrahydride 、 氯化亚砜 、 硫酸 、 potassium carbonate 作用下， 以 四氢呋喃 、 氯仿 、 N,N-二甲基甲酰胺 为溶剂， 生成 N-(4-((4-phenylpiperazin-1-yl)methyl)phenylmethyl)acetamide
  参考文献：
  名称：

  Novel phenylpiperazine derivatives as dual cytokine regulators with TNF-α suppressing and IL-10 augmenting activity

  摘要：

  Phenylpiperazine derivatives were synthesized as dual cytokine regulators with TNF-alpha suppressing and IL-10 augmenting activity. Lead optimization led to compound 5k having the potent regulatory activity and demonstrating remarkable protective effects against the lethal challenge of LPS in mice, suggesting that 5k would be a promising drug candidate for the treatment of TNF-alpha associated diseases including septic shock. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00128-1
• 作为产物：
  描述：

  4-氨甲基苯甲酸 在 sodium acetate 作用下， 以 溶剂黄146 为溶剂， 以1.4 g (72.5%)的产率得到4-(乙酰氨基甲基)环己烷-1-羧酸酯
  参考文献：
  名称：

  Substituted benzene derivatives useful as neuraminidase inhibitors

  摘要：

  化合物的化学式（I）：##STR1##或其药用盐或前药形式，其中：n为0-1；m为0；p为0-1；R.sup.1为--CO.sub.2 H；R.sup.2选自H、--OH和--NH.sub.2的组；R.sup.3为H；R.sup.4为--C（O）NHR.sup.8；R.sup.5为--NHC（R.sup.6）NH.sub.2 R.sup.6选自.dbd.NH、.dbd.NOH、.dbd.NCN、.dbd.O和.dbd.S的组；R.sup.8选自每个碳上取代有0-3卤素的C.sub.1-C.sub.4直链或支链烷基的组。

  公开号：

  US05602277A1

文献信息

• [EN] NOVEL CYCLOSPORIN DERIVATIVES AND USES THEREOF<br/>[FR] NOUVEAUX DÉRIVÉS DE CYCLOSPORINE ET LEURS UTILISATIONS
  申请人：S&T GLOBAL INC

  公开号：WO2017200984A1

  公开（公告）日：2017-11-23

  A compound of the Formula (I) is disclosed: (I) or pharmaceutically acceptable salt thereof, wherein the symbols are as defined in the specification. Also described are a pharmaceutical composition comprising the same and a method for treating or preventing viral infections, inflammation, dry eye, central nervous disorders, cardiovascular diseases, cancer, obesity, diabetes, muscular dystrophy, lung, and liver, and kindey diseases, and hair loss using the same.

  公开了化合物的公式（I）：（I）或其药学上可接受的盐，其中符号如规范中定义。还描述了包含相同化合物的药物组合物，以及使用该药物组合物治疗或预防病毒感染、炎症、干眼症、中枢神经障碍、心血管疾病、癌症、肥胖症、糖尿病、肌肉萎缩症、肺部和肝脏疾病、肾脏疾病和脱发的方法。
• Compounds useful as reversible inhibitors of cysteine proteases
  申请人：——

  公开号：US20020058809A1

  公开（公告）日：2002-05-16

  Disclosed are novel cathepsin S, K, F, L and B reversible inhibitory compounds of the formulas (I), (II), (Ia) and (Ib) further defined herein. The compounds are useful for treating autoimmune diseases. Also disclosed are processes for making such novel compounds. 1

  揭示了新型的cathepsin S、K、F、L和B可逆抑制化合物的化学式(I)、(II)、(Ia)和(Ib)，进一步在此处进行了定义。这些化合物可用于治疗自身免疫性疾病。还公开了制备这种新型化合物的方法。
• Piperazine compounds and medicinal use thereof
  申请人：Mitsubishi Pharma Corporation

  公开号：US06455528B1

  公开（公告）日：2002-09-24

  The present invention relates to a piperazine compound of the formula wherein R1 and R2 are each hydrogen, halogen, lower alkyl, lower alkoxy, amino, substituted amino, nitro, hydroxy or cyano, R3, R4 and R5 are each hydrogen, halogen, lower alkyl, lower alkoxy, nitro, amino, substituted amino or hydroxy, R6 and R7 are each hydrogen, lower alkyl, lower alkyl substituted by halogen, aralkyl, acyl or lower acyl substituted by halogen, R8 and R9 are each hydrogen or lower alkyl, Y is lower alkylene and the like, and ring A is phenyl, pyrimidyl, thiazolyl, pyridyl, pyrazyl or imidazolyl, a pharmaceutically acceptable salt thereof and pharmaceutical agents containing these compounds. The compound of the present invention has superior TNF-&agr; production inhibitory effect and/or IL-10 production promoting effect, and, since it is free of or shows only strikingly reduced expression of an effect on the central nervous system, the compound is useful as a highly safe and superior TNF-&agr; production inhibitor an/or IL-10 production promoter and is useful as an agent for the prophylaxis or treatment of various diseases caused by abnormal TNF-&agr; production, diseases curable with IL-10, such as chronic inflammatory diseases, acute inflammatory diseases, inflammatory diseases due to infection, autoimmune diseases, allergic diseases, and TNF-&agr; mediated diseases.

  本发明涉及一种哌嗪化合物，其化学式为 其中R1和R2分别为氢、卤素、低烷基、低烷氧基、氨基、取代氨基、硝基、羟基或氰基，R3、R4和R5分别为氢、卤素、低烷基、低烷氧基、硝基、氨基、取代氨基或羟基，R6和R7分别为氢、低烷基、受卤素取代的低烷基、芳基烷基、酰基或受卤素取代的低酰基，R8和R9分别为氢或低烷基，Y为低烷基烯基等，环A为苯基、嘧啶基、噻唑基、吡啶基、吡啉基或咪唑基，其药学上可接受的盐及含有这些化合物的药物制剂。本发明的化合物具有优越的TNF-α产生抑制作用和/或IL-10产生促进作用，由于它不含或仅显示对中枢神经系统有显著减少的作用，该化合物可用作高度安全和优越的TNF-α产生抑制剂和/或IL-10产生促进剂，并可用作预防或治疗由异常TNF-α产生引起的各种疾病的药剂，例如可用于治疗可通过IL-10治愈的慢性炎症性疾病、急性炎症性疾病、感染引起的炎症性疾病、自身免疫疾病、过敏性疾病和TNF-α介导的疾病。
• TRIAZOLE-ISOXAZOLE COMPOUND AND MEDICAL USE THEREOF
  申请人：JAPAN TOBACCO INC.

  公开号：US20160137639A1

  公开（公告）日：2016-05-19

  A compound represented by Formula [I]: or pharmaceutically acceptable salt thereof, wherein each symbol is as defined in the description.

  由式[I]表示的化合物： 或其药学上可接受的盐，其中每个符号如描述中所定义。
• Imidazole derivatives
  申请人：Welfide Corporation

  公开号：US06288061B1

  公开（公告）日：2001-09-11

  The present invention relates to the imidazole derivative of the following formula (I) wherein R1 is hydrogen, optionally substituted alkyl and the like, R2 is hydrogen, optionally substituted alkyl and the like, R3is optionally substituted heteroaryl, R4 is optionally substituted cycloalkyl, optionally substituted phenyl and the like, provided that when R1 is hydrogen, and R2 and R4 are the same or different and each is phenyl or phenyl substituted by halogen atom, lower alkyl or lower alkoxy, R3 is benzothiazolyl or thiazolyl substituted by phenyl, the imidazole derivative of the following formula (XII) wherein R6 is optionally substituted phenyl or optionally substituted heteroaryl and R7 is substituted phenyl, and pharmaceutically acceptable salts thereof. The compounds of the formulas (I) and (XII) and pharmaceutically acceptable salts thereof of the present invention inhibit IL-4 and IL-5 production by Th2 cells and are effective for the prophylaxis and treatment of allergic diseases such as atopic dermatitis, bronchial asthma, allergic rhinitis and the like.

  本发明涉及以下式（I）的咪唑衍生物 其中R1是氢，可选择地取代的烷基等，R2是氢，可选择地取代的烷基等，R3是可选择地取代的杂芳基，R4是可选择地取代的环烷基，可选择地取代的苯基等，但当R1是氢，且R2和R4相同或不同，且每个是苯基或被卤原子、较低烷基或较低烷氧基取代的苯基时，R3是苯并噻唑基或被苯基取代的噻唑基，以下式（XII）的咪唑衍生物 其中R6是可选择地取代的苯基或可选择地取代的杂芳基，R7是被取代的苯基，以及其药学上可接受的盐。本发明的式（I）和（XII）的化合物及其药学上可接受的盐通过抑制Th2细胞产生IL-4和IL-5，在预防和治疗特应性皮炎、支气管哮喘、过敏性鼻炎等过敏性疾病方面具有有效性。