1-(对甲苯基)-1-环戊烷羧酸 | 80789-75-9

• 物质功能分类: 化学试剂 - 有机试剂 - 脂肪酸
• 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-(对甲苯基)-1-环戊烷羧酸
• 中文别名: 1-(对甲苯基)-1-环戊羧酸
• 英文名称: 1-(4-methylphenyl)cyclopentane-1-carboxylic acid
• 英文别名: 1-(p-Methylphenyl)cyclopentanecarboxylic acid；1-(p-methyl)cyclopentyl-1-carboxylic acid；1-(4-methylphenyl)cyclopentane carboxylic acid；1-(4-methylphenyl)cyclopentanecarboxylic acid；1-p-tolyl-cyclopentanecarboxylic acid
• CAS: 80789-75-9
• 化学式: C₁₃H₁₆O₂
• mdl: MFCD00044672
• 分子量: 204.269
• InChiKey: YKDWTRWSHHGVII-UHFFFAOYSA-N

物化性质

• 熔点：
  181-184 °C
• 沸点：
  302.76°C (rough estimate)
• 密度：
  1.0404 (rough estimate)
• 稳定性/保质期：
  遵照规定使用和储存，则不会发生分解。

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.461
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S24/25
• 危险类别码：
  R36/37/38
• 海关编码：
  29163900
• WGK Germany：
  3
• 危险性防范说明：
  P261,P301+P312,P302+P352,P304+P340,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  存放于阴凉干燥处。

SDS

Name:	1-(p-Tolyl)-1-cyclopentanecarboxylic acid 98% Material Safety Data Sheet
Synonym:	1-(4-Methylphenyl)-1-cyclopentane carboxylic aci
CAS:	80789-75-9

Section 1 - Chemical Product MSDS Name:1-(p-Tolyl)-1-cyclopentanecarboxylic acid 98% Material Safety Data Sheet
Synonym:1-(4-Methylphenyl)-1-cyclopentane carboxylic aci

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
80789-75-9	1-(p-Tolyl)-1-cyclopentanecarboxylic a	98	279-556-3

Hazard Symbols: XI
Risk Phrases: 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation. May cause chemical conjunctivitis.
Skin:
Causes skin irritation.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea.
Inhalation:
Causes respiratory tract irritation. Can produce delayed pulmonary edema.
Chronic:
Effects may be delayed.

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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. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. 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. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid. Do NOT use mouth-to-mouth resuscitation.
Notes to Physician:
Treat symptomatically and supportively.

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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:
Use water spray, dry chemical, carbon dioxide, or appropriate foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Sweep up, then place into a suitable container for disposal. Provide ventilation.

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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. Use with adequate ventilation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 80789-75-9: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: beige grey
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 182.00 - 183.00 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water: Not available.
Specific Gravity/Density: Not available.
Molecular Formula: C13H16O2
Molecular Weight: 204.27

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Strong oxidizing agents.
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# 80789-75-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-(p-Tolyl)-1-cyclopentanecarboxylic acid - 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: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 80789-75-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 80789-75-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 80789-75-9 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-(对甲苯基)-1-环戊烷羧酸 在 氯化亚砜 、 三乙胺 作用下， 以 苯 为溶剂， 反应 16.0h， 生成 2-(pyrrolidin-1-yl)ethyl 1-(p-tolyl)cyclopentanecarboxylate hydrochloride
  参考文献：
  名称：

  Synthesis and Biological Activity of Arylcyclopentane-1-carboxylic Acids Aminoesters

  摘要：

  1-Arylcyclopentane-1-carboxylic acids were synthesized by alkaline hydrolysis of the corresponding nitriles. Reactions of the acid chlorides with N,N-dialkylaminoalkyl-and hetarylalkylalkanols provided new aminoester derivatives of 1-arylcyclopentane-1-carboxylic acids. Sympatholytic and adrenolytic activity of the obtained amino esters hydrochlorides was studied.

  DOI：

  10.1134/s107036321905027x
• 作为产物：
  描述：

  1-(4-甲基苯基)-1-氰基环戊烷 在 potassium hydroxide 作用下， 以 乙二醇 为溶剂， 反应 9.0h， 以90%的产率得到1-(对甲苯基)-1-环戊烷羧酸
  参考文献：
  名称：

  Synthesis and Biological Activity of Arylcyclopentane-1-carboxylic Acids Aminoesters

  摘要：

  1-Arylcyclopentane-1-carboxylic acids were synthesized by alkaline hydrolysis of the corresponding nitriles. Reactions of the acid chlorides with N,N-dialkylaminoalkyl-and hetarylalkylalkanols provided new aminoester derivatives of 1-arylcyclopentane-1-carboxylic acids. Sympatholytic and adrenolytic activity of the obtained amino esters hydrochlorides was studied.

  DOI：

  10.1134/s107036321905027x

文献信息

• [EN] METHOD OF PREPARATION OF NOVEL NUCLEOSIDE ANALOGS AND USES<br/>[FR] PROCEDE POUR PREPARER DE NOUVEAUX ANALOGUES DE NUCLEOSIDE, ET LEURS UTILISATIONS
  申请人：AUSPEX PHARMACEUTICALS INC

  公开号：WO2005049582A1

  公开（公告）日：2005-06-02

  Processes for the preparation of racemic and optically active nucleoside analogs of formula (A) are described. These compounds are useful as anti-infective agents, antisense therapeutic agents and hybridization assay probes.

  描述了制备式(A)的外消旋和光学活性核苷类似物的过程。这些化合物可用作抗感染剂、反义治疗剂和杂交分析探针。
• CXCR4 chemokine receptor binding comounds
  申请人：——

  公开号：US20040209921A1

  公开（公告）日：2004-10-21

  The present invention relates to compounds that bind to chemokine receptors, and having the formula 1 wherein each A, X, Y, R 1 , R 2 and R 3 are substituents. The present invention also relates to methods of using such compounds, such as in treating HIV infection and inflammatory conditions such as rheumatoid arthritis. Furthermore, the present invention relates to methods to elevate progenitor and stem cell counts, as well as methods to elevate white blood cell counts, using such compounds.

  本发明涉及与趋化因子受体结合的化合物，其具有式1的结构，其中A、X、Y、R1、R2和R3均为取代基。本发明还涉及使用这类化合物的方法，例如在治疗HIV感染和炎症性疾病如类风湿性关节炎中的应用。此外，本发明还涉及使用这类化合物来提高祖细胞和干细胞计数的方法，以及提高白细胞计数的方法。
• [EN] COMPOUNDS HAVING MUSCARINIC RECEPTOR ANTAGONIST AND BETA2 ADRENERGIC RECEPTOR AGONIST ACTIVITY<br/>[FR] COMPOSÉS AYANT UNE ACTIVITÉ ANTAGONISTE D'UN RÉCEPTEUR MUSCARINIQUE ET AGONISTE D'UN RÉCEPTEUR BÊTA2 ADRÉNERGIQUE
  申请人：CHIESI FARMA SPA

  公开号：WO2012168359A1

  公开（公告）日：2012-12-13

  The present invention relates to compounds acting both as muscarinic receptor antagonists and beta2 adrenergic receptor agonists, to processes for their preparation, to compositions comprising them, to therapeutic uses and combinations with other pharmaceutical active ingredients.

  这项发明涉及既作为肌肉胆碱受体拮抗剂又作为β2肾上腺素受体激动剂的化合物，涉及它们的制备方法，包含它们的组合物，治疗用途以及与其他药用活性成分的组合。
• Monoprotected Amino Acid (MPAA) Ligand Enabled C–H Alkynylation of Phenyl Acetic Acid
  作者：Yue-Jin Liu、Zheng-Xin Zhou、Di Xie、Xiao-Peng Luo、Hao Wang、Bin Liu、Ming-Hua Zeng

  DOI：10.1021/acs.orglett.8b03182

  日期：2018.11.16

  A weakly carboxylate-directed palladium(II)-catalyzed ortho-C–H alkynylation of diverse phenylacetic acids promoted by monoprotected amino acid ligand enabled is reported. The reaction has a broad substrate scope including α-secondary, tertiary, and quaternary phenylacetic acids. Notably, the direct ortho-C–H alkynylation of α-quaternary phenylacetic acids and chiral α-tertiary phenylacetic acids was

  据报道，由单一保护的氨基酸配体促进了弱羧酸盐定向的钯（II）催化的多种苯基乙酸的邻-C-H炔基化反应。该反应具有广泛的底物范围，包括α-仲，叔和季苯基乙酸。值得注意的是，首次实现了α-季苯基乙酸和手性α-叔苯基乙酸的直接邻-C-H炔基化反应。而且，该方法可用于简单有效的克级合成和消炎药的多样化。
• Compounds useful as phosphotyrosine mimics
  申请人：Boehringer Ingelheim Pharmaceuticals, Inc.

  公开号：US06156784A1

  公开（公告）日：2000-12-05

  Disclosed are compositions containing compounds of the formula (I) below wherein A,B,C,G,Q and R are defined herein. The compounds are useful as phosphotyrosine mimics that, when incorporated into an appropriate molecular structure, inhibit the binding of tyrosine kinase-dependent regulatory proteins to their native phosphotyrosine-containing ligands or receptors. Also disclosed are methods for preparing the compounds of the formula (I). ##STR1##

  披露了含有以下式（I）化合物的组合物，其中A、B、C、G、Q和R在此定义。这些化合物可用作磷酸酪氨酸模拟物，当它们被纳入适当的分子结构中时，能抑制酪氨酸激酶依赖的调节蛋白与其天然磷酸酪氨酸含有的配体或受体的结合。还披露了制备式（I）化合物的方法。

表征谱图