2-(4-甲基苯基)-1-(3-吡啶)-1-乙酮 | 40061-21-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 2-(4-甲基苯基)-1-(3-吡啶)-1-乙酮
• 中文别名: 2-(4-甲基苯基)-1-(3-吡啶基)-乙酮
• 英文名称: 1-(pyridin-3-yl)-2-(p-tolyl)ethan-1-one
• 英文别名: p-Xylyl-(3-pyridyl)-keton；1-(pyridin-3-yl)-2-(p-tolyl)ethanone；2-(4-methylphenyl)-1-(3-pyridinyl)ethanone；2-(4-Methylphenyl)-1-(3-pyridinyl)-1-ethanone；2-(4-methylphenyl)-1-pyridin-3-ylethanone
• CAS: 40061-21-0
• 化学式: C₁₄H₁₃NO
• 分子量: 211.263
• InChiKey: RZTPZZZQGBUDFZ-UHFFFAOYSA-N

物化性质

• 沸点：
  367.1±22.0 °C(Predicted)
• 密度：
  1.105±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  30
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 安全说明：
  S24/25
• 海关编码：
  2933399090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  存于室温环境中，应保持干燥和密封。

SDS

Name:	2-(4-Methylphenyl)-1-(3-pyridinyl)-1-ethanone 95+% Material Safety Data Sheet
Synonym:
CAS:	40061-21-0

Section 1 - Chemical Product MSDS Name:2-(4-Methylphenyl)-1-(3-pyridinyl)-1-ethanone 95+% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
40061-21-0	2-(4-Methylphenyl)-1-(3-pyridinyl)-1-e	95+%	unlisted

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

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: 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.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately.
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.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 40061-21-0: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 95.1 - 97.3 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: C14H13NO
Molecular Weight: 211.26

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 40061-21-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-(4-Methylphenyl)-1-(3-pyridinyl)-1-ethanone - 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
No information available.
IMO
No information available.
RID/ADR
No information available.

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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# 40061-21-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 40061-21-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 40061-21-0 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：

  2-(4-甲基苯基)-1-(3-吡啶)-1-乙酮 在 氢氧化钾 、 potassium chloride 作用下， 以 水 为溶剂， 生成 1-Pyridin-3-yl-2-p-tolyl-ethanol anion
  参考文献：
  名称：

  苄基酮的平衡和动力学酸度。Marcus方程在碳酸去质子化中的应用

  摘要：

  Deprotonation de phenylacetal-3 et -4 pyridines et pyridiniums substitues sur le groupe phenyle

  DOI：

  10.1021/ja00220a046
• 作为产物：
  描述：

  烟酸甲酯 、 对甲基苯乙酸 在 sodium hexamethyldisilazane 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 反应 3.5h， 以70%的产率得到2-(4-甲基苯基)-1-(3-吡啶)-1-乙酮
  参考文献：
  名称：

  One-pot synthesis of useful heterocycles in medicinal chemistry using a cascade strategy

  摘要：

  为了在药物化学中获得有用的杂环化合物，如吡嗪酮、二氢嘧啶酮和二氢嘧噻啶酮，开发了一种“绿色”的温和且高效的一锅三重级联反应，包括克莱森脱羧反应、电亲和反应以及随后的杂环化反应。此外，还可以通过双重级联反应构建吲哚并和苯并呋喃。为了开发这个级联过程，首先对直接的克莱森脱羧反应进行了优化。该反应随后可以与包括烷基化、米哈伊尔加成或醛醇反应在内的电亲和反应耦合，从而能够以一锅法制备各种芳基酮。

  DOI：

  10.1039/c2gc16457d

文献信息

• Thianthrenation-Enabled α-Arylation of Carbonyl Compounds with Arenes
  作者：Xiao-Xue Nie、Yu-Hao Huang、Peng Wang

  DOI：10.1021/acs.orglett.0c02913

  日期：2020.10.2

  The Pd-catalyzed α-arylation of carbonyl compounds with simple arenes enabled by site-selective thianthrenation has been demonstrated. This one-pot process using thianthrenium salts as the traceless arylating reagents features mild conditions and a broad substrate scope. In addition, this protocol could also tolerate the heterocyclic carbonyl compounds and complex bioactive molecules, which is appealing

  已经证明了Pd催化的具有简单芳烃的羰基化合物的α-芳基化，可以通过位点选择性的thththrenation实现。使用th盐作为无痕芳基化试剂的一锅法工艺具有温和的条件和广泛的底物范围。另外，该方案还可以耐受杂环羰基化合物和复杂的生物活性分子，这对药物化学具有吸引力。
• [EN] CHEMICAL COMPOUNDS<br/>[FR] COMPOSES CHIMIQUES
  申请人：ASTRAZENECA AB

  公开号：WO2004011410A1

  公开（公告）日：2004-02-05

  Compounds of formula (I):wherein variable groups are as defined within; for use in the inhibition of 11βHSD1 are described.

  式(I)的化合物：其中变量基团如定义内；用于抑制11βHSD1。
• Ketones
  申请人：Barton John Peter

  公开号：US20050272036A1

  公开（公告）日：2005-12-08

  Compounds of formula (I): wherein variable groups are as defined within; for use in the inhibition of 11βHSD1 are described.

  描述了式(I)的化合物：其中变量基团如定义的那样；用于抑制11βHSD1。
• MODULATORS OF THE PROSTACYCLIN (PGI2) RECEPTOR USEFUL FOR THE TREATMENT OF DISORDERS RELATED THERETO
  申请人：Tran Thuy-Anh

  公开号：US20110245251A1

  公开（公告）日：2011-10-06

  Cyclohexane derivatives of Formula Ia and pharmaceutical compositions thereof that modulate the activity of the PGI2 receptor. Compounds of the present invention and pharmaceutical compositions thereof are directed to methods useful in the treatment of: pulmonary arterial hypertension (PAH) and related disorders; platelet aggregation; coronary artery disease; myocardial infarction; transient ischemic attack; angina; stroke; ischemia-reperfusion injury; restenosis; atrial fibrillation; blood clot formation in an angioplasty or coronary bypass surgery individual or in an individual suffering from atrial fibrillation; atherosclerosis; atherothrombosis; asthma or a symptom thereof; a diabetic-related disorder such as diabetic peripheral neuropathy, diabetic nephropathy or diabetic retinopathy; glaucoma or other disease of the eye with abnormal intraocular pressure; hypertension; inflammation; psoriasis; psoriatic arthritis; rheumatoid arthritis; Crohn's disease; transplant rejection; multiple sclerosis; systemic lupus erythematosus (SLE); ulcerative colitis; ischemia-reperfusion injury; restenosis; atherosclerosis; acne; type 1 diabetes; type 2 diabetes; sepsis; and chronic obstructive pulmonary disorder (COPD).

  公式Ia的环己烷衍生物及其药物组成物，可调节PGI2受体的活性。本发明的化合物和药物组成物适用于治疗以下疾病的方法：肺动脉高压（PAH）及相关疾病；血小板聚集；冠状动脉疾病；心肌梗塞；短暂性脑缺血发作；心绞痛；中风；缺血再灌注损伤；再狭窄；房颤；血栓形成在血管成形术或冠状动脉旁路手术患者或患有房颤的个体中；动脉粥样硬化；动脉粥样血栓形成；哮喘或其症状；糖尿病相关疾病，如糖尿病性周围神经病、糖尿病性肾病或糖尿病性视网膜病变；青光眼或其他眼部异常内压疾病；高血压；炎症；牛皮癣；银屑病关节炎；类风湿性关节炎；克罗恩病；移植排斥反应；多发性硬化症；全身性红斑狼疮（SLE）；溃疡性结肠炎；缺血再灌注损伤；再狭窄；动脉粥样硬化；痤疮；1型糖尿病；2型糖尿病；败血症；慢性阻塞性肺疾病（COPD）。
• Substituted pyridazines as prostacyclin receptor modulators
  申请人：Arena Pharmaceuticals, Inc.

  公开号：US10138210B2

  公开（公告）日：2018-11-27

  Cyclohexane derivatives of Formula Ia and pharmaceutical compositions thereof that modulate the activity of the PGI2 receptor. Compounds of the present invention and pharmaceutical compositions thereof are directed to methods useful in the treatment of: pulmonary arterial hypertension (PAH) and related disorders; platelet aggregation; coronary artery disease; myocardial infarction; transient ischemic attack; angina; stroke; ischemia-reperfusion injury; restenosis; atrial fibrillation; blood clot formation in an angioplasty or coronary bypass surgery individual or in an individual suffering from atrial fibrillation; atherosclerosis; atherothrombosis; asthma or a symptom thereof; a diabetic-related disorder such as diabetic peripheral neuropathy, diabetic nephropathy or diabetic retinopathy; glaucoma or other disease of the eye with abnormal intraocular pressure; hypertension; inflammation; psoriasis; psoriatic arthritis; rheumatoid arthritis; Crohn's disease; transplant rejection; multiple sclerosis; systemic lupus erythematosus (SLE); ulcerative colitis; ischemia-reperfusion injury; restenosis; atherosclerosis; acne; type 1 diabetes; type 2 diabetes; sepsis; and chronic obstructive pulmonary disorder (COPD).

  可调节 PGI2 受体活性的式 Ia 环己烷衍生物及其药物组合物。本发明的化合物及其药物组合物适用于治疗以下疾病的方法：肺动脉高压（PAH）及相关疾病；血小板聚集；冠状动脉疾病；心肌梗塞；短暂性脑缺血发作；心绞痛；中风；缺血再灌注损伤；再狭窄；心房颤动；血管成形术或冠状动脉搭桥术患者或心房颤动患者的血栓形成；动脉粥样硬化；动脉粥样血栓形成；哮喘或其症状；糖尿病相关疾病，如糖尿病周围神经病变、糖尿病肾病或糖尿病视网膜病变；青光眼或其他眼内压异常的眼部疾病；高血压；炎症；银屑病；银屑病关节炎；类风湿性关节炎；克罗恩病、移植排斥反应、多发性硬化症、系统性红斑狼疮 (SLE)、溃疡性结肠炎、缺血再灌注损伤、血管再狭窄、动脉粥样硬化、痤疮、1 型糖尿病、2 型糖尿病、败血症和慢性阻塞性肺病 (COPD)。