10041-06-2

• 常用中文名：4-(1-咪唑基)苯乙酮
• 常用英文名：Ro 22-3581
• CAS号：10041-06-2
• 分子式：C₁₁H₁₀N₂O
• 分子量：186.21000
• 相关类别： 研究领域 心血管疾病
• 发布时间：2018-04-26 08:00:00
• 更新时间：2024-01-06 08:25:11
• Ro 22-3581 (4'-(Imidazol-1-yl) acetophenone) 是一种选择性的血栓烷 (TX) 合成酶抑制剂.

名称

• 中文名: 4-咪唑乙酰苯酮
• 英文名: 4'-(imidazol-1-yl)acetophenone
• 中文别名: 4-咪唑-1苯乙酮
• 英文别名: 4’-(1-Imidazolyl)acetophenone; 1-(4-(1H-Imidazol-1-yl)phenyl)ethanone; MFCD00005282; 1-(4-imidazol-1-ylphenyl)ethanone; 4‘-(Imidazol-1-yl)acetophenone; EINECS 233-123-5

物化性质

• 密度: 1.13g/cm3
• 沸点: 360.9ºC at 760 mmHg
• 熔点: 108-110 °C(lit.)
• 分子式: C₁₁H₁₀N₂O
• 分子量: 186.21000
• 闪点: 172.1ºC
• 精确质量: 186.07900
• PSA: 34.89000
• LogP: 2.07490
• 外观性状: 白色至黄色粉末
• 蒸汽压: 2.15E-05mmHg at 25°C
• 折射率: 1.593
• 储存条件: 室温，干燥
• 分子结构:

  1、摩尔折射率：55.81

  2、摩尔体积（cm³/mol）：164.5

  3、等张比容（90.2K）：421.4

  4、表面张力（dyne/cm）：43

  5、介电常数：无可用的

  6、极化率（10^-24cm³）：22.12

  7、单一同位素质量：186.079313 Da

  8、标称质量：186 Da

  9、平均质量：186.2099 Da

• 计算化学:

  1.疏水参数计算参考值（XlogP）:1.4

  2.氢键供体数量:0

  3.氢键受体数量:2

  4.可旋转化学键数量:2

  5.互变异构体数量:2

  6.拓扑分子极性表面积34.9

  7.重原子数量:14

  8.表面电荷:0

  9.复杂度:209

  10.同位素原子数量:0

  11.确定原子立构中心数量:0

  12.不确定原子立构中心数量:0

  13.确定化学键立构中心数量:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:1

• 更多:

  1. 性状：棕色固体。

  2. 密度（g/mL,25℃）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：108-110

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC,5.2kPa）：未确定

  7. 折射率：未确定

  8. 闪点（ºC）：未确定

  9. 比旋光度（º）：未确定

  10. 自燃点或引燃温度（ºC）：未确定

  11. 蒸气压（kPa,20ºC）：未确定

  12. 饱和蒸气压（kPa,60ºC）：未确定

  13. 燃烧热（KJ/mol）：未确定

  14. 临界温度（ºC）：未确定

  15. 临界压力（KPa）：未确定

  16. 油水（辛醇/水）分配系数的对数值：未确定

  17. 爆炸上限（%,V/V）：未确定

  18. 爆炸下限（%,V/V）：未确定

  19. 溶解性：未确定。

生物活性

• 描述: Ro 22-3581 (4'-(Imidazol-1-yl) acetophenone) 是一种选择性的血栓烷 (TX) 合成酶抑制剂.
• 相关类别:
  研究领域 >> 心血管疾病
  信号通路 >> 其他 >> 其他
• 靶点:

  Thromboxane synthetase[1]

• 参考文献:

  [1]. Uderman HD, et al. Attenuation of the development of hypertension in spontaneously hypertensive rats by the thromboxane synthetase inhibitor, 4'-(imidazol-1-yl) acetophenone. Prostaglandins. 1982 Aug;24(2):237-44.

MSDS

Name: 4 -(Imidazol-1-yl)acetophenone 97% Material Safety Data Sheet Synonym: 4'-(Imidazol-1-yl)methyl phenyl keton CAS: 10041-06-2 Section 1 - Chemical Product MSDS Name:4 -(Imidazol-1-yl)acetophenone 97% Material Safety Data Sheet Synonym:4'-(Imidazol-1-yl)methyl phenyl keton Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 10041-06-2 4'-(Imidazol-1-yl)acetophenone 97 233-123-5 Hazard Symbols: XI Risk Phrases: 36/37/38 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. 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. 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. 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. Avoid generating dusty conditions. Provide ventilation. Section 7 - HANDLING and STORAGE Handling: Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Minimize dust generation and accumulation. 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. 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# 10041-06-2: 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. Section 9 - PHYSICAL AND CHEMICAL PROPERTIES Physical State: Powder and chunks Color: brown Odor: None reported. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 104.00 - 107.00 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: C11H10N2O Molecular Weight: 186.21 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, dust generation, excess heat, strong oxidants. Incompatibilities with Other Materials: Strong oxidizing agents, strong bases. Hazardous Decomposition Products: Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, nitrogen. Hazardous Polymerization: Has not been reported. Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 10041-06-2 unlisted. LD50/LC50: Not available. Carcinogenicity: 4'-(Imidazol-1-yl)acetophenone - Not listed by ACGIH, IARC, or NTP. Section 12 - ECOLOGICAL INFORMATION Section 13 - DISPOSAL CONSIDERATIONS Dispose of in a manner consistent with federal, state, and local regulations. 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. 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# 10041-06-2: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 10041-06-2 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 10041-06-2 is not listed on the TSCA inventory. It is for research and development use only. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

生态学数据: 通常对水体是稍微有害的，不要将未稀释或大量产品接触地下水，水道或污水系统，未经政府许可勿将材料排入周围环境。

安全

• 符号: GHS07
• 信号词: Warning
• 危害声明: H315-H319-H335
• 警示性声明: P261-P305 + P351 + P338
• 个人防护装备: dust mask type N95 (US);Eyeshields;Gloves
• 危害码 (欧洲): Xn:Harmful;
• 风险声明 (欧洲): R22;R36/37/38
• 安全声明 (欧洲): S26-S36
• 危险品运输编码: NONH for all modes of transport
• WGK德国: 3
• 海关编码: 2933290090

合成路线

288-32-4 13329-40-3 ~96% 10041-06-2

文献：Xu, Zhong-Lin; Li, Hong-Xi; Ren, Zhi-Gang; Du, Wei-Yuan; Xu, Wei-Chang; Lang, Jian-Ping Tetrahedron, 2011 , vol. 67, # 29 p. 5282 - 5288

288-32-4 99-90-1 ~99% 10041-06-2

文献：Tang, Bo-Xiao; Guo, Sheng-Mei; Zhang, Man-Bo; Li, Jin-Heng Synthesis, 2008 , # 11 p. 1707 - 1716

288-32-4 403-42-9 ~83% 10041-06-2

文献：Kantam, M. Lakshmi; Yadav, Jagjit; Laha, Soumi; Sreedhar, Bojja; Jha, Shailendra Advanced Synthesis and Catalysis, 2007 , vol. 349, # 11-12 p. 1938 - 1942

288-32-4 99-91-2 ~98% 10041-06-2

文献：Sreedhar; Arundhathi; Reddy, P. Linga; Kantam, M. Lakshmi Journal of Organic Chemistry, 2009 , vol. 74, # 20 p. 7951 - 7954

288-32-4 149104-90-5 ~74% 10041-06-2

文献：Islam, Sk.Manirul; Salam, Noor; Mondal, Paramita; Roy, Anupam Singha; Ghosh, Kajari; Tuhina Journal of Molecular Catalysis A: Chemical, 2014 , vol. 387, p. 7 - 19

288-32-4 ~96% 10041-06-2

文献：Sreedhar; Arundhathi; Linga Reddy; Amarnath Reddy; Lakshmi Kantam Synthesis, 2009 , # 15 art. no. P03909SS, p. 2517 - 2522

上下游产品

上游产品  6
288-32-4 13329-40-3 99-90-1 403-42-9
99-91-2 149104-90-5
下游产品  1
110668-69-4

海关

海关编码	2933290090
中文概述	2933290090. 其他结构含非稠合咪唑环的化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素	品名, 成分含量, 用途, 乌洛托品请注明外观, 6－己内酰胺请注明外观, 签约日期
Summary	2933290090. other compounds containing an unfused imidazole ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%