6151-25-3

• 常用中文名：二水槲皮素
• 常用英文名：Quercetin dihydrate
• CAS号：6151-25-3
• 分子式：C₁₅H₁₄O₉
• 分子量：338.266
• 相关类别： 原料药 呼吸系统用药 镇咳药
• 发布时间：2018-04-19 08:00:00
• 更新时间：2024-01-02 05:07:36
• Quercetin (dihydrate) 是一种天然黄酮类化合物,可激活或抑制许多蛋白质的活性。Quercetin (dihydrate) 可激活 SIRT1,也可抑制 PI3K,抑制 PI3K γ,PI3K δ,PI3K β 的 IC50 值分别为2.4 μM, 3.0 μM, 5.4 μM。

名称

• 中文名: 槲皮素二水合物
• 英文名: Quercetin dihydrate
• 中文别名: 二水槲皮素; 栎精二水合物; 槲皮素,二水合物; 槲皮素,二水
• 英文别名: 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-, hydrate (1:2); EINECS 204-187-1; MFCD00149487; 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one dihydrate; 3,3',4',5,7-Pentahydroxyflavone dihydrate

物化性质

• 沸点: 642.4ºC at 760 mmHg
• 熔点: >300 °C(lit.)
• 分子式: C₁₅H₁₄O₉
• 分子量: 338.266
• 精确质量: 338.063782
• PSA: 149.82000
• LogP: 1.85940
• 外观性状: 黄色固体
• 储存条件:

  密闭,阴凉干燥处保存，确保有良好的通风

• 稳定性:

  如果遵照规格使用和储存则不会分解，未有已知危险发生

  避免强氧化剂,强碱

• 水溶解性: practically insoluble
• 分子结构:

  1、 摩尔折射率：73.31

  2、 摩尔体积（m³/mol）：167.9

  3、 等张比容（90.2K）：549.9

  4、 表面张力（dyne/cm）：114.8

  5、 极化率（10 ^-24cm ³）：29.06

• 计算化学:

  1.疏水参数计算参考值（XlogP）:无

  2.氢键供体数量:7

  3.氢键受体数量:9

  4.可旋转化学键数量:1

  5.互变异构体数量:435

  6.拓扑分子极性表面积129

  7.重原子数量:24

  8.表面电荷:0

  9.复杂度:488

  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:3

• 更多:

  1. 性状：黄色针状结晶或结晶性粉末

  2. 密度（g/mL, 25 ℃ ）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：310-315

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC，2mmHg）：未确定

  7. 折射率：未确定

  8. 闪点（º F）：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： 1g 溶于290mL无水乙醇，23mL沸乙醇，溶于冰乙酸，溶于碱液呈黄色，几乎不溶于水。

生物活性

• 描述: Quercetin (dihydrate) 是一种天然黄酮类化合物,可激活或抑制许多蛋白质的活性。Quercetin (dihydrate) 可激活 SIRT1,也可抑制 PI3K,抑制 PI3K γ,PI3K δ,PI3K β 的 IC50 值分别为2.4 μM, 3.0 μM, 5.4 μM。
• 相关类别:
  信号通路 >> PI3K/Akt/mTOR 信号通路 >> PI3K
• 靶点:

  PI3Kγ:2.4 μM (IC50)

  PI3Kβ:5.4 μM (IC50)

  PI3Kδ:3.0 μM (IC50)

• 体外研究: 槲皮素(二水合物)是一种植物性化学物质,或植物性化学物质,用作补充剂、饮料或食品的成分。在一些研究中,它可能具有抗炎和抗氧化的特性,并且正在为广泛的潜在健康益处进行研究[1]。槲皮素(二水合物)是一种PI3K抑制剂,IC50s为2.4-5.4μm。二水合物槲皮素(二水合物槐皮素)强烈地废除PI3K和SRC激酶,轻度抑制AKT1/2,对PKC、P38和ERK1/2有轻微影响[1]。槲皮素(二水合物)抑制TNF诱导的低密度脂蛋白释放、EC依赖性中性粒细胞粘附牛肺动脉内皮细胞(bpaec)和bpaec DNA合成和增殖[2]。
• 参考文献:

  [1]. Navarro-Núñez L, et al. Effect of quercetin on platelet spreading on collagen and fibrinogen and on multiple platelet kinases. Fitoterapia. 2010 Mar;81(2):75-80.

  [2]. Yu XB, et al. Inhibitory effects of protein kinase C inhibitors on tumor necrosis factor induced bovine pulmonary artery endothelial cell injuries. Yao Xue Xue Bao. 1996;31(3):176-81.

  [3]. Yang F, et al. Combination of Quercetin and 2-Methoxyestradiol Enhances Inhibition of Human Prostate Cancer LNCaP and PC-3 Cells Xenograft Tumor Growth. PLoS One. 2015 May 26;10(5):e0128277.

MSDS

Name: Quercetin dihydrate 99% Material Safety Data Sheet Synonym: 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-, dihydrate; Flavone, 3,3',4',5,7-pentahydroxy-, dihydrate CAS: 6151-25-3 Section 1 - Chemical Product MSDS Name:Quercetin dihydrate 99% Material Safety Data Sheet Synonym:4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-, dihydrate; Flavone, 3,3',4',5,7-pentahydroxy-, dihydrate Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 6151-25-3 Quercetin dihydrate 99 unlisted Hazard Symbols: T Risk Phrases: 25 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Toxic if swallowed.Toxic. Potential Health Effects Eye: May cause eye irritation. Skin: May cause skin irritation. Ingestion: Harmful if swallowed. May cause irritation of the digestive tract. May cause gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated. Inhalation: The toxicological properties of this substance have not been fully investigated. May cause irritation of the mucous membranes. May cause irritation of the upper respiratory tract and bronchi. Chronic: Substance may have carcinogenic potential. May alter genetic material. 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 immediately. Skin: Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Ingestion: Never give anything by mouth to an unconscious person. Get medical aid immediately. 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 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: Wash area with soap and water. Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up, then place into a suitable container for disposal. Avoid generating dusty conditions. Provide ventilation. Section 7 - HANDLING and STORAGE Handling: Wash thoroughly after handling. Use with adequate ventilation. Do not get in eyes, on skin, or on clothing. Keep container tightly closed. Use only in a chemical fume hood. Do not breathe dust or fumes. Storage: Keep containers tightly closed. Store in a cool, dry 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# 6151-25-3: 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: Solid Color: yellow Odor: none reported pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: > 300 deg C Autoignition Temperature: Not applicable. Flash Point: Not applicable. Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: 95.0 - 97.0 de Solubility in water: practically insoluble Specific Gravity/Density: Not available. Molecular Formula: C15H10O7.2H2O Molecular Weight: 338.26 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Strong oxidizing agents, strong acids. Hazardous Decomposition Products: Carbon monoxide, carbon dioxide, acrid smoke and fumes. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 6151-25-3: LK8950000 LD50/LC50: CAS# 6151-25-3: Oral, mouse: LD50 = 159 mg/kg. Carcinogenicity: Quercetin dihydrate - Not listed by ACGIH, IARC, or NTP. Other: See actual entry in RTECS for complete information. Section 12 - ECOLOGICAL INFORMATION Other No information available. Section 13 - DISPOSAL CONSIDERATIONS Dispose of in a manner consistent with federal, state, and local regulations. Section 14 - TRANSPORT INFORMATION IATA Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.* Hazard Class: 6.1 UN Number: 2811 Packing Group: III IMO Shipping Name: TOXIC SOLID, ORGANIC, N.O.S. Hazard Class: 6.1 UN Number: 2811 Packing Group: III RID/ADR Shipping Name: TOXIC SOLID, ORGANIC, N.O.S. Hazard Class: 6.1 UN Number: 2811 Packing group: III 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 45 In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). WGK (Water Danger/Protection) CAS# 6151-25-3: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 6151-25-3 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 6151-25-3 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

毒理学数据: 1. 致肿瘤：大鼠口服TDLo： 1350 gm /kg/77W-C；大鼠口服TD： 4250 gm /kg/121W-C 2. 急性毒性：小鼠口服LD50：159mg/kg 3. 致突变数据：细胞分析测试，人类淋巴细胞，20mg /L 主要的刺激性影响： 在皮肤上面：可能引起发炎 在眼睛上面：可能引起发炎 致敏作用：没有已知的敏化现象 生态学数据: 对水是危害的，即使是小量的产品深入地下，也会对饮用水造成危害 对水中的有机物有危害 CHEMICAL IDENTIFICATION RTECS NUMBER : LK8950000 CHEMICAL NAME : Flavone, 3,3',4',5,7-pentahydroxy-, dihydrate CAS REGISTRY NUMBER : 6151-25-3 LAST UPDATED : 199506 DATA ITEMS CITED : 8 MOLECULAR FORMULA : C15-H10-O7.2H2-O MOLECULAR WEIGHT : 338.29 WISWESSER LINE NOTATION : T66 BO EVJ CR CQ DQ& DQ GQ IQ &QH 2 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 159 mg/kg TOXIC EFFECTS : Behavioral - somnolence (general depressed activity) Behavioral - muscle weakness Lungs, Thorax, or Respiration - respiratory depression TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 1350 gm/kg/77W-C TOXIC EFFECTS : Tumorigenic - equivocal tumorigenic agent by RTECS criteria Reproductive - Tumorigenic effects - testicular tumors Endocrine - adrenal cortex tumors TYPE OF TEST : TD - Toxic dose (other than lowest) ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 4250 gm/kg/121W-C TOXIC EFFECTS : Tumorigenic - equivocal tumorigenic agent by RTECS criteria Reproductive - Tumorigenic effects - testicular tumors Endocrine - adrenal cortex tumors TYPE OF TEST : Specific locus test MUTATION DATA TYPE OF TEST : Sex chromosome loss and nondisjunction TEST SYSTEM : Human Lymphocyte DOSE/DURATION : 20 mg/L REFERENCE : MUREAV Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 246,205,1991

安全

• 符号: GHS06
• 信号词: Danger
• 危害声明: H301
• 警示性声明: Missing Phrase - N15.00950417
• 危害码 (欧洲): T:Toxic
• 风险声明 (欧洲): R25
• 安全声明 (欧洲): S45
• 危险品运输编码: UN 2811 6.1/PG 3
• WGK德国: 3
• RTECS号: LK8950000
• 包装等级: III
• 危险类别: 6.1
• 海关编码: 2918290000

海关

海关编码	2918290000
中文概述	2918290000 其他含酚基但不含其他含氧基羧酸及其酸酐、酰卤化物、过氧化物和过氧酸及它们的衍生物。监管条件:AB(入境货物通关单,出境货物通关单)。增值税率:17.0%。退税率:9.0%。最惠国关税:6.5%。普通关税:30.0%
申报要素	品名, 成分含量, 用途
监管条件	A.入境货物通关单 B.出境货物通关单
检验检疫	R.进口食品卫生监督检验 S.出口食品卫生监督检验
Summary	HS: 2918290000 other carboxylic acids with phenol function but without other oxygen function, their anhydrides, halides, peroxides, peroxyacids and their derivatives Tax rebate rate:9.0% Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward) VAT:17.0% MFN tariff:6.5% General tariff:30.0%