779-30-6

• 常用中文名：3-乙酰氨基香豆素
• 常用英文名：3-acetamidocoumarin
• CAS号：779-30-6
• 分子式：C₁₁H₉NO₃
• 分子量：203.19400
• 相关类别： 医药中间体 杂环化合物 吡喃类化合物
• 发布时间：2018-05-29 08:00:00
• 更新时间：2024-01-02 11:32:08
• 3-乙酰氨基香豆素在生物学和医学中起着重要作用。3-乙酰氨基香豆素具有生理作用,已用于许多疾病,如烧伤、布鲁氏菌病、风湿性疾病和癌症的治疗[1]。

名称

• 中文名: 3-乙酰氨基香豆素
• 英文名: N-(2-oxochromen-3-yl)acetamide
• 中文别名: 黄藤素/巴马汀
• 英文别名: N-(2-Oxo-2H-chromen-3-yl)acetamide; 3-acetamido-2H-chromen-2-one; 3-(N-acetyl)-aminocoumarin; 3-Acetamidocoumarin; 3-(Acetylamino)coumarin; MFCD00075556; 3-amino-2H-1-benzopyran-2-one

物化性质

• 密度: 1.31g/cm3
• 沸点: 482ºC at 760 mmHg
• 熔点: 205-207 °C(lit.)
• 分子式: C₁₁H₉NO₃
• 分子量: 203.19400
• 闪点: 245.3ºC
• 精确质量: 203.05800
• PSA: 59.31000
• LogP: 1.82440
• 外观性状: 固体;White to Light yellow to Light orange powder to crystal
• 折射率: 1.604
• 储存条件:

  常温 ，避光，通风干燥处

• 稳定性:

  常温常压下稳定

• 计算化学:

  1.疏水参数计算参考值（XlogP）:1.3

  2.氢键供体数量:1

  3.氢键受体数量:3

  4.可旋转化学键数量:1

  5.互变异构体数量:2

  6.拓扑分子极性表面积55.4

  7.重原子数量:15

  8.表面电荷:0

  9.复杂度:322

  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：未确定

  2. 密度（g/mL,25/4℃）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：205-207

  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,25ºC）：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: 3-乙酰氨基香豆素在生物学和医学中起着重要作用。3-乙酰氨基香豆素具有生理作用,已用于许多疾病,如烧伤、布鲁氏菌病、风湿性疾病和癌症的治疗[1]。
• 相关类别:
  研究领域 >> 癌症
  信号通路 >> 其他 >> 其他
  研究领域 >> 炎症/免疫
• 参考文献:

  [1]. ErolTaşal, MuratTanışlı. A comparison for application time of electrical discharge onto 3-acetamidocoumarin molecule. J Mol Liq. 2016 Sep, 221:763-767.

MSDS

Name: 3-Acetamidocoumarin Material Safety Data Sheet Synonym: None CAS: 779-30-6 Section 1 - Chemical Product MSDS Name:3-Acetamidocoumarin Material Safety Data Sheet Synonym:None Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 779-30-6 3-Acetamidocoumarin >98 % unlisted Hazard Symbols: None Listed. Risk Phrases: None Listed. Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW The toxicological properties of this material have not been fully investigated. Potential Health Effects Eye: May cause eye irritation. Skin: May cause skin irritation. Ingestion: The toxicological properties of this substance have not been fully investigated. Inhalation: The toxicological properties of this substance have not been fully investigated. Chronic: No information found. 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 immediately. Skin: Get medical aid. 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. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid. Notes to Physician: 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. 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. 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. Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION Engineering Controls: Use adequate general or local exhaust ventilation to keep airborne concentrations below the permissible exposure limits. Exposure Limits CAS# 779-30-6: 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 and clothing to prevent skin exposure. Clothing: Wear appropriate protective clothing to minimize contact with skin. 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. Section 9 - PHYSICAL AND CHEMICAL PROPERTIES Physical State: Solid Color: Not available. Odor: none reported pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 206 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: C11H9NO3 Molecular Weight: 203.20 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Strong oxidants. Hazardous Decomposition Products: Irritating and toxic fumes and gases. Hazardous Polymerization: Has not been reported. Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 779-30-6 unlisted. LD50/LC50: Not available. Carcinogenicity: 3-Acetamidocoumarin - 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: Not available. Risk Phrases: Safety Phrases: S 24/25 Avoid contact with skin and eyes. WGK (Water Danger/Protection) CAS# 779-30-6: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 779-30-6 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 779-30-6 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: 通常对水是不危害的，若无政府许可，勿将材料排入周围环境

安全

• 安全声明 (欧洲): S22-S24/25
• WGK德国: 3
• 海关编码: 2932209090

合成路线

90-02-8 543-24-8 ~83% 779-30-6

文献：Kadhum, Abdul Amir H.; Mohamad, Abu Bakar; Al-Amiery, Ahmed A.; Takriff, Mohd S. Molecules, 2011 , vol. 16, # 8 p. 6969 - 6984

60-35-5 939-18-4 ~61% 779-30-6

文献：Audisio, Davide; Messaoudi, Samir; Peyrat, Jean-Francois; Brion, Jean-Daniel; Alami, Mouad Tetrahedron Letters, 2007 , vol. 48, # 39 p. 6928 - 6932

1635-31-0 75-36-5 ~% 779-30-6

文献：Journal of Pharmacy and Pharmacology, , vol. 65, # 1 p. 30 - 34

24474-93-9 90-02-8 ~8% 779-30-6

文献：Kumar, Pradeep; Mukerjee, Arya K. Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1980 , vol. 19, # 8 p. 704 - 707

91137-46-1 10026-13-8 7719-12-2 ~% 779-30-6

文献：Journal of the Chemical Society, , vol. 101, p. 1763

海关

海关编码	2932209090
中文概述	2932209090. 其他内酯. 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
Summary	2932209090. other lactones. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%