18699-02-0

• 常用中文名：阿克他利
• 常用英文名：Actarit
• CAS号：18699-02-0
• 分子式：C₁₀H₁₁NO₃
• 分子量：193.199
• 相关类别： 生物化工 生物反应调节剂
• 发布时间：2018-04-20 08:00:00
• 更新时间：2024-01-02 19:05:24
• 免疫调节药

名称

• 中文名: 阿克他利
• 英文名: 2-(4-acetamidophenyl)acetic acid
• 中文别名: 4-乙酰胺基苯乙酸; 埃他利特
• 英文别名: MFCD00196165; 4-Acetamido-phenylacetic acid; Orcl; [4-(acetylamino)phenyl]acetic acid; 4-(acetylamino)benzeneacetic acid; Mover; (p-Acetamidophenyl)acetic acid; actarit; 4-Acetylaminophenylacetic acid; 4-N-Acetylaminophenylacetic acid; (4-Acetamidophenyl)acetic acid; N-acetyl-4-aminophenyl-acetic acid; Benzeneacetic acid, 4-(acetylamino)-; EINECS 242-511-3

物化性质

• 密度: 1.3±0.1 g/cm3
• 沸点: 449.1±28.0 °C at 760 mmHg
• 熔点: 173-175°C
• 分子式: C₁₀H₁₁NO₃
• 分子量: 193.199
• 闪点: 225.4±24.0 °C
• 精确质量: 193.073898
• PSA: 66.40000
• LogP: 0.37
• 外观性状: 白色或灰白色晶体或结晶固体
• 蒸汽压: 0.0±1.2 mmHg at 25°C
• 折射率: 1.605
• 储存条件: -20°C
• 水溶解性: 水溶性：不溶；水溶解度：6.68 g/l 37 °C；易溶于：甲醇；可溶于：乙醇；极微溶：乙醚,丙酮
• 计算化学:

  1.疏水参数计算参考值（XlogP）:无

  2.氢键供体数量:2

  3.氢键受体数量:3

  4.可旋转化学键数量:3

  5.互变异构体数量:3

  6.拓扑分子极性表面积66.4

  7.重原子数量:14

  8.表面电荷:0

  9.复杂度:219

  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. 熔点（ºC）：173~175

生物活性

• 描述: Actarit 是具有口服活性的。可用以抗风湿研究的化合物,具有治疗II 型胶原诱导性关节炎的潜能。
• 相关类别:
  信号通路 >> 其他 >> 其他
  研究领域 >> 炎症/免疫
• 参考文献:

  [1]. Fujisawa H, et al. Effect of actarit on type II collagen-induced arthritis in mice. Arzneimittel-forschung, 01 Jan 1994, 44(1):64-68.

MSDS

Material Safety Data Sheet Section1. Identification of the substance Product Name: Actarit Synonyms:[4-(Acetylamino)phenyl]acetic acid Section2. Hazards identification Harmful by inhalation, in contact with skin, and if swallowed. Section3. Composition/information on ingredients. Ingredient name:Actarit CAS number:18699-02-0 Section4. 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. Section5. 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. Section6. 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. Section7. 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: Section8. 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. Section9. Physical and chemical properties Appearance:Not specified Boiling point:No data No data Melting point: Flash point:No data Density:No data Molecular formula:C10H11NO3 Molecular weight:193.2 Section10. Stability and reactivity Conditions to avoid: Heat, flames and sparks. Materials to avoid: Oxidizing agents. Possible hazardous combustion products: Carbon monoxide, nitrogen oxides. Section11. Toxicological information No data. Section12. Ecological information No data. Section13. 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. Section14. Transportation information Non-harzardous for air and ground transportation. Section15. 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. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

CHEMICAL IDENTIFICATION RTECS NUMBER : CY1542000 CHEMICAL NAME : Benzeneacetic acid, 4-(acetylamino)- CAS REGISTRY NUMBER : 18699-02-0 BEILSTEIN REFERENCE NO. : 1640927 LAST UPDATED : 199612 DATA ITEMS CITED : 9 MOLECULAR FORMULA : C10-H11-N-O3 MOLECULAR WEIGHT : 193.22 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 14800 mg/kg TOXIC EFFECTS : Sense Organs and Special Senses (Eye) - effect, not otherwise specified Behavioral - altered sleep time (including change in righting reflex) Lungs, Thorax, or Respiration - cyanosis REFERENCE : OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 40,117,1990 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 1950 mg/kg TOXIC EFFECTS : Sense Organs and Special Senses (Eye) - effect, not otherwise specified Behavioral - altered sleep time (including change in righting reflex) Lungs, Thorax, or Respiration - cyanosis REFERENCE : OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 40,117,1990 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Subcutaneous SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 5480 mg/kg TOXIC EFFECTS : Sense Organs and Special Senses (Eye) - effect, not otherwise specified Behavioral - altered sleep time (including change in righting reflex) Lungs, Thorax, or Respiration - cyanosis REFERENCE : OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 40,117,1990 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 14700 mg/kg TOXIC EFFECTS : Sense Organs and Special Senses (Eye) - effect, not otherwise specified Behavioral - altered sleep time (including change in righting reflex) Lungs, Thorax, or Respiration - cyanosis REFERENCE : OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 40,117,1990 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 1060 mg/kg TOXIC EFFECTS : Sense Organs and Special Senses (Eye) - effect, not otherwise specified Behavioral - altered sleep time (including change in righting reflex) Lungs, Thorax, or Respiration - cyanosis REFERENCE : OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 40,117,1990 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Subcutaneous SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 5480 mg/kg TOXIC EFFECTS : Sense Organs and Special Senses (Eye) - effect, not otherwise specified Behavioral - altered sleep time (including change in righting reflex) Lungs, Thorax, or Respiration - cyanosis REFERENCE : OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 40,117,1990 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Mammal - dog DOSE/DURATION : >6050 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 40,117,1990 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - guinea pig DOSE/DURATION : 4400 mg/kg TOXIC EFFECTS : Behavioral - ataxia Lungs, Thorax, or Respiration - cyanosis Gastrointestinal - hypermotility, diarrhea REFERENCE : OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 40,117,1990 ** REPRODUCTIVE DATA ** TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral DOSE : 33 gm/kg SEX/DURATION : female 7-17 day(s) after conception TOXIC EFFECTS : Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus) Reproductive - Specific Developmental Abnormalities - musculoskeletal system Reproductive - Specific Developmental Abnormalities - urogenital system REFERENCE : OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 40,279,1990

安全

• 危害码 (欧洲): C
• 风险声明 (欧洲): R34:Causes burns.
• 安全声明 (欧洲): S26-S36/37/39-S45-S28-S27
• 危险品运输编码: 2987
• 包装等级: II
• 危险类别: 8

合成路线

1197-55-3 108-24-7 ~94% 18699-02-0

文献：Zhou, Li-Yi; Yang, Jun; Yan, Xi-Qing; Pan, Yan-Juan; Wu, Feng; Zhang, Jing; Yan, Fu-Lin; Lu, Guang-Zhou Asian Journal of Chemistry, 2012 , vol. 24, # 4 p. 1538 - 1540

1197-55-3 108-24-7 64-19-7 ~% 18699-02-0

文献：WO2011/145022 A1, ; Page/Page column 69 ;

113180-61-3 ~% 18699-02-0

文献：Journal of the American Chemical Society, , vol. 110, # 7 p. 2282 - 2286

1197-55-3 64-19-7 ~89% 18699-02-0

文献：Wang, Xiao-Jian; Yang, Qian; Liu, Fei; You, Qi-Dong Synthetic Communications, 2008 , vol. 38, # 7 p. 1028 - 1035

556-18-3 ~% 18699-02-0

文献：Asian Journal of Chemistry, , vol. 24, # 4 p. 1538 - 1540

97562-37-3 ~% 18699-02-0

文献：Asian Journal of Chemistry, , vol. 24, # 4 p. 1538 - 1540

106664-49-7 ~% 156-38-7 18699-02-0

文献：Chemical Communications, , # 1 p. 19 - 20

上下游产品

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1197-55-3 108-24-7 64-19-7 113180-61-3
556-18-3 106664-49-7
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