863-57-0

• 常用中文名：甘氨胆酸钠
• 常用英文名：sodium glycocholate
• CAS号：863-57-0
• 分子式：C₂₆H₄₂NNaO₆
• 分子量：487.604
• 相关类别： 原料药 消化系统用药 利胆药
• 发布时间：2018-10-02 18:30:47
• 更新时间：2024-01-02 10:54:40
• 乙醇酸钠是一种口服活性胆汁酸,具有抗癌活性,靶向泵阻力相关和非泵阻力相关途径[1]。

名称

• 中文名: 甘胆酸钠
• 英文名: sodium glycocholate
• 中文别名: 甘氨胆酸钠水合物; 甘氨胆酸钠盐; 甘氨胆酸钠; N-(3a,7a,12a-三羟基-24-羰基胆烷-24-基)-甘氨酸钠盐
• 英文别名: Glycine, N-choloyl-, monosodium salt; EINECS 212-730-9; sodium {[(3α,5β,7α,8ξ,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}acetate; GLYCOCHOLIC ACID SODIUM SALT; Glycine, N-((3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl)-, monosodium salt (9CI); MFCD00036741; Sodium {[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}acetate; Glycine, N-[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]-, sodium salt (1:1); Sodium glycocholate hydrate; glycine, N-[(3α,5β,7α,8ξ,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]-, sodium salt (1:1)

物化性质

• 沸点: 692ºC at 760 mmHg
• 熔点: 210-215 °C (subl.)(lit.)
• 分子式: C₂₆H₄₂NNaO₆
• 分子量: 487.604
• 闪点: 372.3ºC
• 精确质量: 487.290985
• PSA: 129.92000
• LogP: 1.62110
• 外观性状: 淡绿色固体
• 折射率: 30 ° (C=1, H2O)
• 储存条件:

  密封干燥保存。

• 计算化学:

  1、 氢键供体数量：4

  2、 氢键受体数量：6

  3、 可旋转化学键数量：6

  4、 互变异构体数量：2

  5、 拓扑分子极性表面积（TPSA）：130

  6、 重原子数量：34

  7、 表面电荷：0

  8、 复杂度：766

  9、 同位素原子数量：0

  10、 确定原子立构中心数量：11

  11、 不确定原子立构中心数量：0

  12、 确定化学键立构中心数量：0

  13、 不确定化学键立构中心数量：0

  14、 共价键单元数量：2

• 更多: 1. 性状：白色至浅黄色结晶或粉末。有不愉快气味。味苦。 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）：230~240°C (subl.)

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC,5.2kPa）：未确定

  7. 折射率：30 ° (C=1, H2O)

  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：溶于水，乙醇

生物活性

• 描述: 乙醇酸钠是一种口服活性胆汁酸,具有抗癌活性,靶向泵阻力相关和非泵阻力相关途径[1]。
• 相关类别:
  研究领域 >> 其他
• 靶点:

  Microbial Metabolite

  Human Endogenous Metabolite

• 体外研究: 乙醇酸(GC)增加表柔比星的细胞毒性,显著增加表柔比星在Caco-2细胞中的细胞内积累和大鼠小肠中表柔比素的吸收,并增强表柔比苷诱导的细胞凋亡。乙醇酸和表阿霉素显著降低人肠道MDR1、MDR相关蛋白(MRP)1和MRP2的mRNA表达水平；下调MDR1启动子区；抑制Bcl-2的mRNA表达；诱导Bax的mRNA表达；并显著增加Bax-to-Bcl-2比率和p53、caspase-9和-3的mRNA水平。抗癌药物与乙醇酸的联合可以通过调节P-gp和MRP以及调节凋亡相关途径的机制来控制MDR[1]。

MSDS

Material Safety Data Sheet Section1. Identification of the substance Product Name: Sodium glycocholate Synonyms: Section2. Hazards identification Harmful by inhalation, in contact with skin, and if swallowed. Section3. Composition/information on ingredients. Ingredient name:Sodium glycocholate CAS number:863-57-0 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. Storage:Store in closed vessels, refrigerated. 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 Melting point:No data Flash point:No data Density:No data Molecular formula: C26H42NO6.Na Molecular weight: 487.6 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

毒理学数据: 大鼠口经LD50：400mg/kg CHEMICAL IDENTIFICATION RTECS NUMBER : MB9265100 CHEMICAL NAME : Glycine, N-choloyl-, monosodium salt CAS REGISTRY NUMBER : 863-57-0 LAST UPDATED : 199404 DATA ITEMS CITED : 2 MOLECULAR FORMULA : C26-H43-N-O6.Na MOLECULAR WEIGHT : 488.69 HEALTH HAZARD DATA ACUTE TOXICITY DATA MUTATION DATA TEST SYSTEM : Rodent - rat DOSE/DURATION : 400 mg/kg REFERENCE : JJCREP Japanese Journal of Cancer Research. (Elsevier Science Pub. BV, POB 211, 1000 AE Amsterdam, Netherlands) V.76- 1985- Volume(issue)/page/year: 78,32,1987 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 80519 No. of Facilities: 68 (estimated) No. of Industries: 1 No. of Occupations: 6 No. of Employees: 2770 (estimated)

安全

• 安全声明 (欧洲): S22-S24/25
• WGK德国: 3
• RTECS号: MB9265100

合成路线

81-25-4 56-40-6 ~94% 863-57-0

文献：Venturoni, Francesco; Gioiello, Antimo; Sardella, Roccaldo; Natalini, Benedetto; Pellicciari, Roberto Organic and Biomolecular Chemistry, 2012 , vol. 10, # 20 p. 4109 - 4115

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