112885-41-3

• 常用中文名：莫沙必利
• 常用英文名：Mosapride
• CAS号：112885-41-3
• 分子式：C₂₁H₂₅ClFN₃O₃
• 分子量：421.893
• 相关类别： 原料药 消化系统用药 止吐催吐药
• 发布时间：2018-02-05 08:00:00
• 更新时间：2024-01-02 18:04:46
• Mosapride是促胃肠动力化合物,是5HT4激动剂。

名称

• 中文名: 莫沙必利
• 英文名: 4-Amino-5-chloro-2-ethoxy-N-((4-(4-fluorobenzyl)-2-morpholinyl)methyl)benzamide
• 中文别名: 莫沙比利
• 英文别名: Benzamide, 4-amino-5-chloro-2-ethoxy-N-[[4-[(4-fluorophenyl)methyl]-2-morpholinyl]methyl]-; 4-amino-5-chloro-2-ethoxy-N-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methyl]benzamide; MFCD00867430; Mosapride; (±)-4-Amino-5-chloro-2-ethoxy-N-[[4-(4-fluorobenzyl)-2-morpholinyl]methyl]benzamide; 4-Amino-5-chloro-2-ethoxy-N-{[4-(4-fluorobenzyl)-2-morpholinyl]methyl}benzamide; 4-Amino-5-chloro-2-ethoxy-N-[[4-[(4-fluorophenyl)methyl]-2-morpholinyl]methyl]benzamide; 4-amino-5-chloro-2-ethoxy-N-{[4-(4-fluorobenzyl)morpholin-2-yl]methyl}benzamide

物化性质

• 密度: 1.3±0.1 g/cm3
• 沸点: 549.2±50.0 °C at 760 mmHg
• 熔点: 151-153°C
• 分子式: C₂₁H₂₅ClFN₃O₃
• 分子量: 421.893
• 闪点: 286.0±30.1 °C
• 精确质量: 421.156860
• PSA: 76.82000
• LogP: 2.82
• 外观性状: 白色至灰白色结晶固体
• 蒸汽压: 0.0±1.5 mmHg at 25°C
• 折射率: 1.585
• 储存条件: -20°C Freezer
• 分子结构:

  1、 摩尔折射率：111.10

  2、 摩尔体积（cm³/mol）：331.6

  3、 等张比容（90.2K）：877.6

  4、 表面张力（dyne/cm）：49.0

  5、 极化率（10-24cm3）：44.04

• 计算化学:

  1.疏水参数计算参考值（XlogP）:2.8

  2.氢键供体数量:2

  3.氢键受体数量:6

  4.可旋转化学键数量:7

  5.互变异构体数量:5

  6.拓扑分子极性表面积76.8

  7.重原子数量:29

  8.表面电荷:0

  9.复杂度:521

  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:1

  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）：151~153

生物活性

• 描述: Mosapride是促胃肠动力化合物,是5HT4激动剂。
• 相关类别:
  信号通路 >> G 蛋白偶联受体/G 蛋白 >> 5-HT受体
  信号通路 >> 神经信号通路 >> 5-HT受体
  研究领域 >> 神经疾病
• 参考文献:

  [1]. Tack J, et al. Systematic review: cardiovascular safety profile of 5-HT(4) agonists developed for gastrointestinal disorders. Aliment Pharmacol Ther. 2012 Apr;35(7):745-67.

  [2]. Curran MP, et al. Mosapride in gastrointestinal disorders. Drugs. 2008;68(7):981-91.

  [3]. Odaka T, et al. Serotonin 5- HT4 receptor agonist (mosapride citrate). Nihon Rinsho. 2006 Aug;64(8):1491-4.

MSDS

Material Safety Data Sheet Section1. Identification of the substance Product Name: Mosapride Synonyms: Section2. Hazards identification Harmful by inhalation, in contact with skin, and if swallowed. Section3. Composition/information on ingredients. Ingredient name:Mosapride CAS number:112885-41-3 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:C21H25ClFN3O3 Molecular weight:421.9 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 chloride, 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

毒理学数据: 枸橼酸莫沙必利，雄性、雌性，小鼠、大鼠LD50(mg/kg)：>3000，>3000，>3000，1905经口；>10000，914，>1000，>1000腹膜内注射；全部>1000皮下注射；雄性、雌性狗经口(mg/kg)：两者>400。

安全

• 危害码 (欧洲): C,N,F+
• 风险声明 (欧洲): R14:Reacts violently with water. R34:Causes burns. R51/53:Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment . R12:Extremely Flammable.
• 安全声明 (欧洲): S26-S27-S28-S36/37/39-S45-S61-S33-S29-S16
• 危险品运输编码: UN 3260 8/PG 2
• WGK德国: 3
• RTECS号: LW9100000
• 包装等级: II
• 危险类别: 8
• 海关编码: 2934999090

合成路线

636582-70-2 ~97% 112885-41-3

文献：WO2003/106440 A2, ; Page 10 ;

112913-96-9 ~% 112885-41-3

文献：Journal of Medicinal Chemistry, , vol. 34, # 2 p. 616 - 624

112885-42-4 ~% 112885-41-3

文献：US2012/64162 A1, ;

4093-28-1 ~% 112885-41-3

文献：Journal of Medicinal Chemistry, , vol. 34, # 2 p. 616 - 624

4235-43-2 ~% 112885-41-3

文献：Journal of Medicinal Chemistry, , vol. 34, # 2 p. 616 - 624

59-06-3 ~% 112885-41-3

文献：Journal of Medicinal Chemistry, , vol. 34, # 2 p. 616 - 624

112913-94-7 ~% 112885-41-3

文献：Journal of Medicinal Chemistry, , vol. 34, # 2 p. 616 - 624

131322-23-1 ~% 112885-41-3

文献：Journal of Medicinal Chemistry, , vol. 34, # 2 p. 616 - 624

108282-38-8 112914-13-3 ~% 112885-41-3

文献：Journal of Medicinal Chemistry, , vol. 34, # 2 p. 616 - 624

上下游产品

上游产品  9
636582-70-2 112913-96-9 112885-42-4 4093-28-1
4235-43-2 59-06-3 112913-94-7 108282-38-8
112914-13-3
下游产品  4
112885-42-4 170799-32-3 170799-31-2 170799-30-1

制备

2-氨甲基-4-(4-氟苄基)吗啉溶于二氯甲烷，加入4-氨基-5-氯-2-乙氧基苯甲酸和1-乙基-3--(3-二甲氨基丙基)碳化二亚胺盐酸盐，在25%搅拌4h。反应液依次用水、氢氧化钠水溶液和饱和氯化钠水溶液洗，干燥。过
滤，减压浓缩，得到的物质用乙醇重结晶，得莫沙必利。将莫沙必利溶于乙醇，加入35%氯化氢的乙醇溶液过滤收集沉淀，用乙醇重结晶，得盐酸莫沙必利。将莫沙必利溶于热的10%枸橼酸水溶液，然后缓慢冷却过滤收集沉淀，得枸橼酸莫沙必利二水合物。

海关

海关编码	2934999090
中文概述	2934999090. 其他杂环化合物. 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
Summary	2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%