1-(3-氯苯基)环戊烷羧酸 | 143328-21-6

• 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: 1-(3-氯苯基)环戊烷羧酸
• 英文名称: 1-(3-chlorophenyl)cyclopentanecarboxylic acid
• 英文别名: 1-(3-chlorophenyl)cyclopentane-1-carboxylic acid
• CAS: 143328-21-6
• 化学式: C₁₂H₁₃ClO₂
• mdl: MFCD03161248
• 分子量: 224.687
• InChiKey: GGEPQYZXKVJSEX-UHFFFAOYSA-N

物化性质

• 沸点：
  376.2±35.0 °C(Predicted)
• 密度：
  1.280±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.416
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 海关编码：
  2916399090
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  室温、密封、干燥

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1-(3-Chlorophenyl)cyclopentane-1-carboxylic 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: 1-(3-Chlorophenyl)cyclopentane-1-carboxylic acid
CAS number: 143328-21-6

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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: C12H13ClO2
Molecular weight: 224.7

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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, hydrogen chloride.

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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：

  1-(3-氯苯基)环戊烷羧酸 在 草酰氯 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 生成 1-(3-chlorophenyl)cyclopentane-1-carboxylic acid chloride
  参考文献：
  名称：

  酰胺化合物及其衍生物，制备方法、药物组合物和应用

  摘要：

  本发明公开了一类酰胺化合物及其衍生物，制备方法、药物组合物和应用。该类酰胺化合物结构如式(I)，该类酰胺化合物衍生物涉及所述酰胺化合物的立体异构体、互变异构体、代谢产物、代谢前体、前药、溶剂化物、溶剂化物的盐、结晶、药学上可接受的盐或它们的混合物。该类酰胺化合物及其衍生物对吲哚胺2,3‑双加氧酶1具有高效的抑制作用，可用于制备治疗吲哚胺2,3‑双加氧酶1介导的免疫抑制相关疾病的药物，所制备药物在分子水平即可发挥药效，应用广泛，并且该类化合物合成方法简便，易操作。

  公开号：

  CN113061098B
• 作为产物：
  描述：

  间氯氰苄 在 sodium hydride 、 potassium hydroxide 作用下， 以 乙二醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 9.5h， 生成 1-(3-氯苯基)环戊烷羧酸
  参考文献：
  名称：

  酰胺化合物及其衍生物，制备方法、药物组合物和应用

  摘要：

  本发明公开了一类酰胺化合物及其衍生物，制备方法、药物组合物和应用。该类酰胺化合物结构如式(I)，该类酰胺化合物衍生物涉及所述酰胺化合物的立体异构体、互变异构体、代谢产物、代谢前体、前药、溶剂化物、溶剂化物的盐、结晶、药学上可接受的盐或它们的混合物。该类酰胺化合物及其衍生物对吲哚胺2,3‑双加氧酶1具有高效的抑制作用，可用于制备治疗吲哚胺2,3‑双加氧酶1介导的免疫抑制相关疾病的药物，所制备药物在分子水平即可发挥药效，应用广泛，并且该类化合物合成方法简便，易操作。

  公开号：

  CN113061098B

文献信息

• [EN] 5-SUBSTITUTED 1-OXA-3,9-DIAZASPIRO[5.5]UNDECAN-2-ONE COMPOUNDS<br/>[FR] COMPOSÉS DE LA 1-OXA-3,9-DIAZASPIRO[5.5]UNDÉCAN-2-ONE SUBSTITUÉE EN POSITION 5
  申请人：BAYER AG

  公开号：WO2020048826A1

  公开（公告）日：2020-03-12

  The present invention covers 5-substituted 1-oxa-3,9-diazaspiro[5.5]undecan-2-one compounds of general formula (I) and general formula (I-a), in which R1, R2, R3 and R4 are as defined herein, methods of preparing said compounds, intermediate compounds useful for preparing said compounds, pharmaceutical compositions and combinations comprising said compounds and the use of said compounds for manufacturing pharmaceutical compositions for the treatment and/or prophylaxis of diseases, in particular of hyperproliferative disorders, as a sole agent or in combination with other active ingredients.

  本发明涵盖了一般式(I)和一般式(I-a)的5-取代1-氧杂-3,9-二氮杂螺[5.5]十一烷-2-酮化合物，其中R1、R2、R3和R4的定义如本文所述，制备所述化合物的方法，用于制备所述化合物的有用中间体化合物，包含所述化合物的药物组合物和组合物，以及利用所述化合物制造用于治疗和/或预防疾病的药物组合物，特别是治疗高增殖性疾病，作为单一药剂或与其他活性成分结合使用。
• CYCLIC AMINOALKYLCARBOXAMIDE DERIVATIVE
  申请人：Ozawa Michinori

  公开号：US20100179118A1

  公开（公告）日：2010-07-15

  The present invention relates to a compound represented by the following formula (I), which is useful as an antiallergic agent and/or an anti-inflammatory agent, or a physiologically acceptable salt thereof and the like: wherein R 1 and R 2 are the same or different and each is an optionally substituted aryl group and the like, R 3 is a hydrogen atom, a C 1-6 alkyl group and the like, R 4 and R 5 are the same or different and each is a hydrogen atom, a halogen atom, a hydroxy group, a C 1-6 alkyl group and the like, X is a single bond or —C(R 6 )(R 7 )—, R 6 and R 7 are the same or different and each is a hydrogen atom, a halogen atom, an optionally substituted C 1-6 alkyl group and the like, or R 6 and R 7 optionally form, together with the carbon atom bonded thereto, an optionally substituted C 3-8 cycloalkyl group and the like, ring group A is an azetidin-1-yl group and the like, m is 0, 1 or 2, and n is 0, 1 or 2.

  本发明涉及以下式（I）所表示的化合物或其生理上可接受的盐等，其可用作抗过敏剂和/或抗炎剂： 其中，R1和R2相同或不同，每个都是可选取的取代芳基基团等；R3是氢原子、C1-6烷基基团等；R4和R5相同或不同，每个都是氢原子、卤原子、羟基、C1-6烷基基团等；X是单键或—C(R6)(R7)—；R6和R7相同或不同，每个都是氢原子、卤原子、可选取的取代C1-6烷基基团等，或R6和R7可选择性地与与其相连的碳原子一起形成可选取的取代C3-8环烷基团等；环基团A是氮杂环丙烷基团等；m为0、1或2；n为0、1或2。
• Discovery of Proline-Based p300/CBP Inhibitors Using DNA-Encoded Library Technology in Combination with High-Throughput Screening
  作者：Xinrong Tian、Dominic Suarez、Douglas Thomson、William Li、Elizabeth A. King、Louis LaFrance、Jeffrey Boehm、Linda Barton、Christina Di Marco、Cuthbert Martyr、Reema Thalji、Jesus Medina、Steven Knight、Dirk Heerding、Enoch Gao、Eldridge Nartey、Ted Cecconie、Christopher Nixon、Guofeng Zhang、Thomas J. Berrodin、Christopher Phelps、Amish Patel、Xiaopeng Bai、Ken Lind、Ninad Prabhu、Jeffrey Messer、Zhengrong Zhu、Lisa Shewchuk、Rob Reid、Alan P. Graves、Charles McHugh、Biju Mangatt

  DOI：10.1021/acs.jmedchem.2c00670

  日期：2022.11.10

  expression. Herein, we report the identification of a series of highly potent, proline-based small-molecule p300/CBP histone acetyltransferase (HAT) inhibitors using DNA-encoded library technology in combination with high-throughput screening. The strategy of reducing ChromlogD and fluorination of metabolic soft spots was explored to improve the pharmacokinetic properties of potent p300 inhibitors.

  E1A 结合蛋白 (p300) 和 CREB ​​结合蛋白 (CBP) 是两种高度同源的多结构域组蛋白乙酰转移酶。这两种蛋白质通过充当大量转录因子的共激活因子而参与许多细胞过程。已在多种癌症和其他疾病中发现 p300/CBP 失调，并且已显示抑制会降低 Myc 表达。在此，我们报告了使用 DNA 编码文库技术结合高通量筛选鉴定出一系列高效、基于脯氨酸的小分子 p300/CBP 组蛋白乙酰转移酶 (HAT) 抑制剂。探索了减少 ChromlogD 和代谢软点氟化的策略，以改善强效 p300 抑制剂的药代动力学特性。环丁基和脯氨酸环的氟化22不仅导致清除减少，而且还提高了 cMyc 细胞效力。
• Synthesis and antibacterial properties of halogen-containing 1-phenylcyclopentyl-1-penicillins and -1-cephalosporins
  作者：Sh. L. Mndzhoyan、M. S. Kramer、S. G. Akopyan、M. M. Grigoryan、Yu. Z. Ter-Zakharyan、R. V. Agabayan、E. V. Kazaryan

  DOI：10.1007/bf00766460

  日期：1992.2