38989-38-7

• 常用中文名：氯化柯喃炔水合物
• 常用英文名：coralyne chloride hydrate
• CAS号：38989-38-7
• 分子式：C₂₂H₂₂ClNO₄
• 分子量：399.86700
• 相关类别： 天然产物 生物碱
• 发布时间：2018-07-06 11:21:11
• 更新时间：2024-01-09 19:30:05
• 氯化珊瑚碱是一种原小檗碱生物碱,具有很强的抗癌活性。珊瑚酰氯作为一种有效的拓扑异构酶I毒药,诱导Top I介导的DNA切割[2]。珊瑚烯氯化物可用于制备珊瑚烯衍生物作为DNA结合荧光探针[3]。

名称

• 中文名: 氯化柯喃炔水合物
• 英文名: coralyne chloride hydrate, 98+%
• 中文别名: 柯楠因
• 英文别名: 8-methyl-2,3,10,11-tetramethoxydibenzo(a,g)quinoliziniumchloride; EINECS 254-239-2; coralyne chloride crystalline; g)quinolizinium,8-methyl-2,3,10,11-tetramethoxy-dibenzo(chloride; 2,3,10,11-tetramethoxy-8-methyldibenzo[a,g]quinolizinium chloride

物化性质

• 熔点: 215ºC
• 分子式: C₂₂H₂₂ClNO₄
• 分子量: 399.86700
• 精确质量: 399.12400
• PSA: 41.02000
• LogP: 1.07850
• 外观性状: 固体
• 储存条件:

  密闭于2-8℃阴凉干燥环境中

• 稳定性:

  遵照规定使用和储存则不会分解。

• 分子结构:

  1、摩尔折射率：无可用

  2、 摩尔体积（cm³/mol）：无可用

  3、 等张比容（90.2K）：无可用

  4、 表面张力（dyne/cm）：无可用

  5、 极化率：无可用

• 计算化学:

  1、 疏水参数计算参考值（XlogP）：无可用

  2、 氢键供体数量：0

  3、 氢键受体数量：5

  4、 可旋转化学键数量：4

  5、 拓扑分子极性表面积（TPSA）：41

  6、 重原子数量：28

  7、 表面电荷：0

  8、 复杂度：503

  9、 同位素原子数量：0

  10、 确定原子立构中心数量：0

  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：无可用

  2. 密度（g/mL,25/4℃）：无可用

  3. 相对蒸汽密度（g/mL,空气=1）：无可用

  4. 熔点（ºC）：215

  5. 沸点（ºC,常压）：无可用

  6. 沸点（ºC,5.2kPa）：无可用

  7. 折射率：无可用

  8. 闪点（ºC）：无可用

  9. 比旋光度（º）：无可用

  10. 自燃点或引燃温度（ºC）：无可用

  11. 蒸气压（kPa,25ºC）：无可用

  12. 饱和蒸气压（kPa,60ºC）：无可用

  13. 燃烧热（KJ/mol）：无可用

  14. 临界温度（ºC）：无可用

  15. 临界压力（KPa）：无可用

  16. 油水（辛醇/水）分配系数的对数值：无可用

  17. 爆炸上限（%,V/V）：无可用

  18. 爆炸下限（%,V/V）：无可用

  19. 溶解性：无可用

生物活性

• 描述: 氯化珊瑚碱是一种原小檗碱生物碱,具有很强的抗癌活性。珊瑚酰氯作为一种有效的拓扑异构酶I毒药,诱导Top I介导的DNA切割[2]。珊瑚烯氯化物可用于制备珊瑚烯衍生物作为DNA结合荧光探针[3]。
• 相关类别:
  研究领域 >> 癌症
  信号通路 >> 细胞周期/DNA损伤 >> 拓扑异构酶
• 靶点:

  Topoisomerase I

• 体外研究: 珊瑚(6.25-100μM；24-72小时)对乳腺癌细胞系具有细胞毒性作用。在24小时时,它分别以76.4μm、76.4μm和99μm的IC50对抗MCF-7、MDA-MB-231和MCF-10A细胞。并在72小时时分别以21.9μM、19.1μM和91μM的IC50对抗MCF-7、MDA-MB-231和MCF-10A细胞[1]。珊瑚(25μM；与未经治疗的对照组相比,48小时)显著下调MCF-7和MDA-MB-231的癌细胞附着。MCF-7粘附力降低的百分比为55%,而MDA-MB-23粘附力降低的百分比为53%,MCF-10A粘附力降低的百分比为62%[1]。
• 参考文献:

  [1]. Seema Kumari, et al. Synergistic effects of coralyne and paclitaxel on cell migration and proliferation of breast cancer cells lines. Biomed Pharmacother. 2017 Jul;91:436-445.

  [2]. D Makhey, et al. Coralyne and related compounds as mammalian topoisomerase I and topoisomerase II poisons. Bioorg Med Chem. 1996 Jun;4(6):781-91.

  [3]. P M Pithan, et al. 8-Styryl-substituted coralyne derivatives as DNA binding fluorescent probes.RSC Adv. 2017 Feb 8;7(18):10660-10667.

MSDS

Name: Coralyne Chloride Hydrate 98+% Material Safety Data Sheet Synonym: 8-Methyl-2,3,10,11-Tetramethoxydibenzo(A,G)Quinolizinium Chloride CAS: 38989-38-7 Section 1 - Chemical Product MSDS Name:Coralyne Chloride Hydrate 98+% Material Safety Data Sheet Synonym:8-Methyl-2,3,10,11-Tetramethoxydibenzo(A,G)Quinolizinium Chloride Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 38989-38-7 Coralyne Chloride, Hydrate 98+ 254-239-2 Hazard Symbols: T Risk Phrases: 25 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Toxic if swallowed.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: May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated. Inhalation: May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. Chronic: No information found. Section 4 - FIRST AID MEASURES Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid. Skin: Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse. Ingestion: Never give anything by mouth to an unconscious person. Get medical aid. 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: Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate foam. Section 6 - ACCIDENTAL RELEASE MEASURES General Information: Use proper personal protective equipment as indicated in Section 8. Spills/Leaks: Vacuum or sweep up material and place into a suitable disposal container. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions. Provide ventilation. Section 7 - HANDLING and STORAGE Handling: Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Storage: Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION Engineering Controls: Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 38989-38-7: 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 to prevent skin exposure. Clothing: Wear appropriate protective clothing to prevent skin exposure. Respirators: A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use. Section 9 - PHYSICAL AND CHEMICAL PROPERTIES Physical State: Powder Color: orange Odor: none reported pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 215 deg C Autoignition Temperature: Not applicable. Flash Point: Not applicable. Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: > 215 deg C Solubility in water: insoluble Specific Gravity/Density: Molecular Formula: C22H22ClNO4.xH2O Molecular Weight: 399.86 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Incompatible materials, dust generation, excess heat, strong oxidants. Incompatibilities with Other Materials: Oxidizing agents. Hazardous Decomposition Products: Hydrogen chloride, nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 38989-38-7: HQ1812000 LD50/LC50: Not available. Carcinogenicity: Coralyne Chloride, Hydrate - Not listed by ACGIH, IARC, or NTP. Other: See actual entry in RTECS for complete information. 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: T Risk Phrases: R 25 Toxic if swallowed. Safety Phrases: S 28A After contact with skin, wash immediately with plenty of water. S 37 Wear suitable gloves. S 45 In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). WGK (Water Danger/Protection) CAS# 38989-38-7: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 38989-38-7 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 38989-38-7 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: 该物质对环境可能有危害，对水体应给予特别注意。 CHEMICAL IDENTIFICATION RTECS NUMBER : HQ1812000 CHEMICAL NAME : Dibenzo(a,g)quinolizinium, 8-methyl-2,3,10,11-tetramethoxy-, chloride CAS REGISTRY NUMBER : 38989-38-7 LAST UPDATED : 198605 DATA ITEMS CITED : 1 MOLECULAR FORMULA : C22-H22-N-O4.Cl HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 1240 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : NCISP* National Cancer Institute Screening Program Data Summary, Developmental Therapeutics Program. (Bethesda, MD 20205) Volume(issue)/page/year: JAN1986

安全

• 危害码 (欧洲): Xi: Irritant;
• 风险声明 (欧洲): R25
• 安全声明 (欧洲): S45
• RTECS号: HQ1812000
• 海关编码: 2933990090

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%