1-(4-甲氧基苯基)-1-环己烷羧酸 | 7469-83-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 1-(4-甲氧基苯基)-1-环己烷羧酸
• 中文别名: 1-(4-甲氧苯基)-1-环己氨羧酸
• 英文名称: 1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid
• 英文别名: 1-(4-methoxyphenyl)cyclohexanecarboxylic acid
• CAS: 7469-83-2
• 化学式: C₁₄H₁₈O₃
• mdl: MFCD00001462
• 分子量: 234.295
• InChiKey: JKJAJSWMKTWWJS-UHFFFAOYSA-N

物化性质

• 熔点：
  172-177 °C
• 沸点：
  336.61°C (rough estimate)
• 密度：
  1.0947 (rough estimate)
• 稳定性/保质期：
  在常温常压下保持稳定，应避免与强氧化剂接触。

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 安全说明：
  S24/25
• 海关编码：
  2918990090

SDS

Name:	1-(4-Methoxyphenyl)-1-cyclohexane- carboxylic acid 97% Material Safety Data Sheet
Synonym:
CAS:	7469-83-2

Section 1 - Chemical Product MSDS Name:1-(4-Methoxyphenyl)-1-cyclohexane- carboxylic acid 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
7469-83-2	1-(4-Methoxyphenyl)-1-cyclohexanecarbo		231-266-8

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Not available.
Potential Health Effects
The toxicological properties of this material have not been investigated. Use appropriate procedures to prevent opportunities for direct contact with the skin or eyes and to prevent inhalation.

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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.
Skin:
Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Remove from exposure and move to fresh air immediately.
Notes to Physician:

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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:
In case of fire, use water, dry chemical, chemical foam, or alcohol-resistant foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up, then place into a suitable container for disposal.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Avoid contact with eyes, skin, and clothing. Avoid ingestion and inhalation.
Storage:
Store in a cool, dry place. Keep container closed when not in use.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate general or local exhaust ventilation to keep airborne concentrations below the permissible exposure limits. Use process enclosure, local exhaust ventilation, or other engineering controls to control airborne levels.
Exposure Limits CAS# 7469-83-2: Personal Protective Equipment Eyes: Wear safety glasses and chemical goggles if splashing is possible.
Skin:
Wear appropriate protective gloves and clothing to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to minimize contact with skin.
Respirators:
Wear a NIOSH/MSHA or European Standard EN 149 approved full-facepiece airline respirator in the positive pressure mode with emergency escape provisions.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Powder
Color: slightly gray
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: @ 760.00mm Hg
Freezing/Melting Point: 173.00 - 175.00 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: C14H18O3
Molecular Weight: 234.29

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, strong oxidants.
Incompatibilities with Other Materials:
Not available.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 7469-83-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-(4-Methoxyphenyl)-1-cyclohexanecarboxylic acid, 97% - 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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
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# 7469-83-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 7469-83-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 7469-83-2 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-(4-甲氧基苯基)-1-环己烷羧酸 在 三丁基膦 、 N,N-二异丙基乙胺 、 9-硼双环[3.3.1]壬烷 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 、 1,1'-azodicarbonyl-dipiperidine 作用下， 以 四氢呋喃 、 二氯甲烷 、 甲苯 为溶剂， 反应 21.75h， 生成 tert-butyl 4-[(4-{[1-(4-methoxyphenyl)cyclohexyl]carbonyl}-1,4-oxazepan-6-yl)methoxy]-1H-pyrazole-1-carboxylate
  参考文献：
  名称：

  ヘテロシクロアルキル環を含むアミド誘導体

  摘要：

  本发明提供具有优良的EP300和/或CREBBP的组蛋白乙酰转移酶抑制活性的化合物或其药理上可接受的盐。该化合物或其药理上可接受的盐由式（1）表示。在此，环Q1、环Q2、环Q3、X和L在式（1）中分别与说明书中的定义同义。【选择图】无

  公开号：

  JP2020045306A
• 作为产物：
  描述：

  1-(4-甲氧基苯基)-1-环己烷甲腈 在 sodium hydroxide 、 双氧水 、 盐酸 作用下， 以 1,3-二噁烷 、 水 为溶剂， 反应 96.0h， 以71%的产率得到1-(4-甲氧基苯基)-1-环己烷羧酸
  参考文献：
  名称：

  [EN] CARBAMIC ACID COMPOUNDS COMPRISING AN ESTER OR KETONE LINKAGE AS HDAC INHIBITORS
  [FR] COMPOSES D'ACIDE CARBAMIQUE COMPRENANT UNE LIAISON ESTER OU CETONE, UTILISES COMME INHIBITEURS DE L'HISTONE DESACETYLASE

  摘要：

  这项发明涉及某些具有以下式(I)的氨甲酸化合物，其抑制HDAC（组蛋白去乙酰化酶）活性：其中：J是一个连接的功能基团，独立地为：-O-C(=O)-或-C(=O)-O-或-C(=O)-；Cy是一个环烷基团，独立地为：C3-20碳环烷基、C3-20杂环烷基或C5-20芳基；并且可以选择性地被取代；Q1是一个环烷基领头基团，独立地是通过从具有4至7个环原子的饱和单环碳氢化合物的环碳原子中去除两个氢原子获得的双价双齿基团，或者通过从具有4至7个环原子，包括1个氮环原子或1个氧环原子的饱和单环杂环化合物的环碳原子中去除两个氢原子获得的双价双齿基团；并且可以选择性地被取代；Q2是一个酸领头基团，独立地为：C1-8烷基烯；并且可以选择性地被取代；或者：Q2是一个酸领头基团，独立地为：C5-20芳基烯；C5-20芳基烯-C1-7烷基烯；C1-7烷基烯-C5-20芳基烯；或C1-7烷基烯-C5-20芳基烯-C1-7烷基烯；并且可以选择性地被取代；以及其药学上可接受的盐、溶剂化合物、酰胺、酯、醚、化学保护形式和前药。本发明还涉及包括这种化合物的药物组合物，以及在体内外使用这种化合物和组合物来抑制HDAC，并用于治疗由HDAC介导的疾病、癌症、增殖性疾病、牛皮癣等。

  公开号：

  WO2004065354A1

文献信息

• Compositions for Treatment of Cystic Fibrosis and Other Chronic Diseases
  申请人：Vertex Pharmaceuticals Incorporated

  公开号：US20150231142A1

  公开（公告）日：2015-08-20

  The present invention relates to pharmaceutical compositions comprising an inhibitor of epithelial sodium channel activity in combination with at least one ABC Transporter modulator compound of Formula A, Formula B, Formula C, or Formula D. The invention also relates to pharmaceutical formulations thereof, and to methods of using such compositions in the treatment of CFTR mediated diseases, particularly cystic fibrosis using the pharmaceutical combination compositions.

  本发明涉及含有上皮钠通道活性抑制剂与至少一种ABC转运蛋白调节剂化合物（A式、B式、C式或D式）的药物组合物。该发明还涉及这些药物配方，以及使用这些组合物治疗CFTR介导的疾病，特别是囊性纤维化的方法。
• COMPOSITIONS FOR TREATMENT OF CYSTIC FIBROSIS AND OTHER CHRONIC DISEASES
  申请人：Van Goor Fredrick F.

  公开号：US20110098311A1

  公开（公告）日：2011-04-28

  The present invention relates to pharmaceutical compositions comprising an inhibitor of epithelial sodium channel activity in combination with at least one ABC Transporter modulator compound of Formula A, Formula B, Formula C, or Formula D. The invention also relates to pharmaceutical formulations thereof, and to methods of using such compositions in the treatment of CFTR mediated diseases, particularly cystic fibrosis using the pharmaceutical combination compositions.

  本发明涉及包含上皮钠通道活性抑制剂与至少一种ABC转运蛋白调节剂化合物（A式、B式、C式或D式）的药物组合物。该发明还涉及这些药物配方，以及使用这些组合物治疗CFTR介导的疾病，特别是囊性纤维化的方法。
• NOVEL COMPOUNDS AS CANNABINOID RECEPTOR LIGANDS
  申请人：Carroll William A.

  公开号：US20090018114A1

  公开（公告）日：2009-01-15

  The present application relates to cannabinoid receptor ligands containing compounds of formula (I) wherein A, R 1 , R 2 , and R 3 are as defined in the specification. The present application also relates to compositions comprising such compounds, and methods of treating conditions and disorders using such compounds and compositions.

  本申请涉及含有式(I)化合物的大麻素受体配体，其中A、R1、R2和R3如规范中所定义。本申请还涉及包含这种化合物的组合物，以及使用这种化合物和组合物治疗疾病和疾病的方法。
• Modulators of ATP-binding cassette transporters
  申请人：Hadida Ruah S. Sara

  公开号：US20070244159A1

  公开（公告）日：2007-10-18

  Compounds of the present invention and pharmaceutically acceptable compositions thereof, are useful as modulators of ATP-Binding Cassette (“ABC”) transporters or fragments thereof, including Cystic Fibrosis Transmembrane Conductance Regulator (“CFTR”). The present invention also relates to methods of treating ABC transporter mediated diseases using compounds of the present invention.

  本发明的化合物及其药学上可接受的组合物，可用作调节ATP结合盒（“ABC”）转运蛋白或其片段的工具，包括囊性纤维化跨膜传导调节蛋白（“CFTR”）。本发明还涉及使用本发明的化合物治疗ABC转运蛋白介导的疾病的方法。
• [EN] CARBAMIC ACID COMPOUNDS COMPRISING AN ESTER OR KETONE LINKAGE AS HDAC INHIBITORS<br/>[FR] COMPOSES D'ACIDE CARBAMIQUE COMPRENANT UNE LIAISON ESTER OU CETONE, UTILISES COMME INHIBITEURS DE L'HISTONE DESACETYLASE
  申请人：TOPOTARGET UK LTD

  公开号：WO2004065354A1

  公开（公告）日：2004-08-05

  This invention pertains to certain carbamic acid compounds of the formula (I), which inhibit HDAC (histone deacetylase) activity: wherein: J is a linking functional group and is independently: -O-C(=O)- or -C(=O)-O- or - C(=O)-; Cy is a cyclyl group and is independently: C3-20carbocyclyl, C3-20heterocyclyl, or C5-20aryl; and is optionally substituted; Q1 is a cyclyl leader group, and is independently a divalent bidentate group obtained by removing two hydrogen atoms from a ring carbon atom of a saturated monocyclic hydrocarbon having from 4 to 7 ring atoms, or by removing two hydrogen atoms from a ring carbon atom of saturated monocyclic heterocyclic compound having from 4 to 7 ring atoms including 1 nitrogen ring atom or 1 oxygen ring atom; and is optionally substituted; Q2 is an acid leader group, and is independently: C1-8alkylene; and is optionally substituted; or: Q2 is an acid leader group, and is independently: C5-20arylene; C5-20arylene-C1-7alkylene; C1-7alkylene-C5-20arylene; or C1-7alkylene-C5-20arylene-C1-7alkylene; and is optionally substituted; and pharmaceutically acceptable salts, solvates, amides, esters, ethers, chemically protected forms, and prodrugs thereof. The present invention also pertains to pharmaceutical compositions comprising such compounds, and the use of such compounds and compositions, both in vitro and in vivo, to inhibit HDAC,and in the treatment of conditions mediated by HDAC, cancer, proliferative conditions, psoriasis, etc.

  这项发明涉及某些具有以下式(I)的氨甲酸化合物，其抑制HDAC（组蛋白去乙酰化酶）活性：其中：J是一个连接的功能基团，独立地为：-O-C(=O)-或-C(=O)-O-或-C(=O)-；Cy是一个环烷基团，独立地为：C3-20碳环烷基、C3-20杂环烷基或C5-20芳基；并且可以选择性地被取代；Q1是一个环烷基领头基团，独立地是通过从具有4至7个环原子的饱和单环碳氢化合物的环碳原子中去除两个氢原子获得的双价双齿基团，或者通过从具有4至7个环原子，包括1个氮环原子或1个氧环原子的饱和单环杂环化合物的环碳原子中去除两个氢原子获得的双价双齿基团；并且可以选择性地被取代；Q2是一个酸领头基团，独立地为：C1-8烷基烯；并且可以选择性地被取代；或者：Q2是一个酸领头基团，独立地为：C5-20芳基烯；C5-20芳基烯-C1-7烷基烯；C1-7烷基烯-C5-20芳基烯；或C1-7烷基烯-C5-20芳基烯-C1-7烷基烯；并且可以选择性地被取代；以及其药学上可接受的盐、溶剂化合物、酰胺、酯、醚、化学保护形式和前药。本发明还涉及包括这种化合物的药物组合物，以及在体内外使用这种化合物和组合物来抑制HDAC，并用于治疗由HDAC介导的疾病、癌症、增殖性疾病、牛皮癣等。

表征谱图