108612-45-9

• 常用中文名：咪唑斯汀
• 常用英文名：Mizolastine
• CAS号：108612-45-9
• 分子式：C₂₄H₂₅FN₆O
• 分子量：432.493
• 相关类别： 原料药 抗肿瘤药 烷化剂类抗肿瘤药
• 发布时间：2018-02-08 08:00:00
• 更新时间：2024-01-03 17:46:59
• Mizolastine是组胺H1受体拮抗剂,IC50为47 nM。

名称

• 中文名: 咪唑斯汀
• 英文名: 2-((1-(1-(4-Fluorobenzyl)-1H-benzo[d]imidazol-2-yl)piperidin-4-yl)(methyl)amino)pyrimidin-4(1H)-one
• 中文别名: 咪唑司汀; 2-[[1-[1-[(4-氟苯基)甲基]苯并咪唑-2-基]-4-哌啶基]-甲基氨基]-3H-嘧啶-4-酮
• 英文别名: Mizolastine

物化性质

• 密度: 1.3±0.1 g/cm3
• 熔点: 217°
• 分子式: C₂₄H₂₅FN₆O
• 分子量: 432.493
• 精确质量: 432.207397
• PSA: 70.05000
• LogP: 3.42
• 外观性状: 固体;White to Almost white powder to crystal
• 折射率: 1.682
• 储存条件: 室温
• 水溶解性: 可溶于：甲醇
• 分子结构:

  1、 摩尔折射率：121.97

  2、 摩尔体积（cm³/mol）：321.8

  3、 等张比容（90.2K）：867.0

  4、 表面张力（dyne/cm）：52.6

  5、 极化率（10-24cm3）：48.35

• 计算化学:

  1.疏水参数计算参考值（XlogP）:3.2

  2.氢键供体数量:1

  3.氢键受体数量:5

  4.可旋转化学键数量:5

  5.互变异构体数量:3

  6.拓扑分子极性表面积65.8

  7.重原子数量:32

  8.表面电荷:0

  9.复杂度:728

  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：白色,

  2.熔点（ºC）：从乙醇结晶，熔点217℃。

生物活性

• 描述: Mizolastine是组胺H1受体拮抗剂,IC50为47 nM。
• 相关类别:
  信号通路 >> G 蛋白偶联受体/G 蛋白 >> 组胺受体
  信号通路 >> 免疫及炎症 >> 组胺受体
  研究领域 >> 炎症/免疫
• 参考文献:

  [1]. Prakash A, et al. Mizolastine: a review of its use in allergic rhinitis and chronic idiopathic urticaria. BioDrugs. 1998 Jul;10(1):41-63.

MSDS

Material Safety Data Sheet Section1. Identification of the substance Product Name: Mizolastine Synonyms: Section2. Hazards identification Harmful by inhalation, in contact with skin, and if swallowed. Section3. Composition/information on ingredients. Ingredient name:Mizolastine CAS number:108612-45-9 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:C24H25FN6O Molecular weight:432.5 Section10. Stability and reactivity Conditions to avoid: Heat, flames and sparks. Materials to avoid: Oxidizing agents. Possible hazardous combustion products: Carbon monoxide, nitrogen oxides, hydrogen fluoride. 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 : UW7481284 CHEMICAL NAME : 4(1H)-Pyrimidinone, 2-((1-(1-((4-fluorophenyl)methyl)-1H-benzimidazol-2-y l)-4-piperidinyl) methylamino)- CAS REGISTRY NUMBER : 108612-45-9 LAST UPDATED : 199806 DATA ITEMS CITED : 1 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Mammal - species unspecified DOSE/DURATION : >1 gm/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : USXXAM United States Patent Document. (U.S. Patent Office, Box 9, Washington, DC 20231) Volume(issue)/page/year: #4820710

安全

• RTECS号: UW7481284
• 海关编码: 2933990090

制备

4-哌啶基氨基甲酸乙酯盐酸盐溶于甲醇,用甲醇钠中和,过滤,滤液浓缩至干.得到的物质和2-氯-1-[(-4-氟苯基)甲基]-1H-苯并咪唑在140℃共热反应.加入二氯甲烷,用氢氧化钠碱化.有机层经处理得[1[1-[(4-氟苯基)甲基]-1H-苯并咪唑-2-基]-4-哌啶基]氨基甲酸乙酯.该化合物溶于二甲基甲酰胺,滴加含氢化钠的二甲基甲酰胺溶液.在室温搅拌,再加入碘甲烷的二甲基甲酰胺溶液,反应完毕后,处理得到[1-[1-[(4-氟苯基)甲基]-1H-苯并咪唑-2-基]]-4-哌啶基]-1H-甲基氨基甲酸乙酯.将该化合物溶于乙酸和氢溴酸中,回流,处理得到[1[1-[(4-氟苯基)甲基]-1H-苯并咪唑-2-基]-N-甲基-4-哌啶氨单水合物.该化合物和甲基硫脲反应,最后得到咪唑斯汀.

海关

海关编码	2933990090
中文概述	2933990090. 其他仅含氮杂原子的杂环化合物. 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	2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%