13182-89-3

• 常用中文名：苯酰甲硝唑
• 常用英文名：Metronidazole Benzoate
• CAS号：13182-89-3
• 分子式：C₁₃H₁₃N₃O₄
• 分子量：194.184
• 相关类别： 原料药 抗寄生虫病药 抗阿米巴病及抗滴虫病药
• 发布时间：2018-04-12 08:00:00
• 更新时间：2024-01-02 00:34:41
• Metronidazole Benzoate 衍生自甲硝唑和苯甲酸,具有抗菌,抗寄生虫,抗滴虫等作用。

名称

• 中文名: 苯酰甲硝唑
• 英文名: metronidazole benzoate
• 中文别名: 灭滴灵; 1-(2-苯甲酰氧乙基)-5-硝基-2-甲基咪唑; 1-(2-苯甲酰氧乙基)-2-甲基-5-硝基咪唑; 苯甲酸甲硝唑
• 英文别名: (E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoic acid; caffeic acid 3-methyl ether; Benzoylmetronildazole; Coniferic acid; (E)-4-hydroxy-3-methoxy-Cinnamic acid; (E)-4-Hydroxy-3-methoxycinnamic acid; MFCD00239523; (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid; 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, (2E)-; Metronidazole Benzoate; (E)-3-(4-hydroxy-3-methoxyphenyl)acrylic acid; (2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid; (E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid; 2-Methyl-5-nitro-1H-imidazole-1-ethyl benzoate; Ferulic acid; Ferulic acid, trans-; 3-(4-Hydroxy-3-methoxyphenyl)propenoic acid; 2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl benzoate; (2E)-3-(4-Hydroxy-3-methoxyphenyl)acrylic acid; EINECS 236-131-7; 1H-Imidazole-1-ethanol, 2-methyl-5-nitro-, benzoate (ester); Ferulic acid, E-

物化性质

• 密度: 1.3±0.1 g/cm3
• 沸点: 372.3±27.0 °C at 760 mmHg
• 熔点: 102 °C
• 分子式: C₁₃H₁₃N₃O₄
• 分子量: 194.184
• 闪点: 150.5±17.2 °C
• 精确质量: 194.057907
• PSA: 89.94000
• LogP: 1.64
• 外观性状: 固体;White to Light yellow powder to crystal
• 蒸汽压: 0.0±0.9 mmHg at 25°C
• 折射率: 1.627
• 储存条件: 0-10°C;存放于惰性气体之中;避免空气,加热
• 计算化学:

  1.疏水参数计算参考值（XlogP）:无

  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:5

  5.互变异构体数量:无

  6.拓扑分子极性表面积:89.9

  7.重原子数量:20

  8.表面电荷:0

  9.复杂度:352

  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

生物活性

• 描述: Metronidazole Benzoate 衍生自甲硝唑和苯甲酸,具有抗菌,抗寄生虫,抗滴虫等作用。
• 相关类别:
  研究领域 >> 感染
  信号通路 >> 抗感染 >> 细菌
• 靶点:

  Antibacterial, antimicrobial, antiparasitic, antitrichomonal[1]

• 体外研究: 苯甲酸甲硝唑用于治疗多种厌氧菌、原生动物和类细菌引起的感染,包括滴虫病、阿米巴病、阴道病和牙龈炎[1]。
• 参考文献:

  [1]. Santiago de Oliveira Y, et al. The design of novel metronidazole benzoate structures: exploring stoichiometric diversity. Acta Crystallogr C Struct Chem. 2019 May 1;75(Pt 5):483-495.

MSDS

Section 1. Chemical Product and Company Identification Metronidazole benzoateCatalog M1357, M1183 Common Name/ Number(s). Trade Name CAS#13182-89-3 Manufacturer RTECSNot available. SPECTRUM CHEMICAL MFG. CORP. TSCATSCA 8(b) inventory: No products were found. Commercial Name(s)Not available. CI# Not available. Synonym2-Methyl-5-nitroimidazole-1-ethanol benzoate IN CASE OF EMERGENCY Not available. Chemical Name Chemical FamilyNot available.CALL (310) 516-8000 C13H13N3O4 Chemical Formula SPECTRUM CHEMICAL MFG. CORP. Section 2.Composition and Information on Ingredients Exposure Limits TWA (mg/m3)STEL (mg/m3) CEIL (mg/m3) NameCAS #% by Weight 1) Metronidazole benzoate13182-89-3100 Toxicological DataMetronidazole benzoate on IngredientsLD50: Not available. LC50: Not available. Section 3. Hazards Identification Potential Acute Health Effects Hazardous in case of skin contact (irritant), of eye contact (irritant), of ingestion, of inhalation. Potential Chronic HealthCARCINOGENIC EFFECTS: Not available. EffectsMUTAGENIC EFFECTS: Not available. TERATOGENIC EFFECTS: Not available. DEVELOPMENTAL TOXICITY: Not available. Repeated or prolonged exposure is not known to aggravate medical condition. Metronidazole benzoate Section 4. First Aid Measures Eye ContactCheck for and remove any contact lenses. Do not use an eye ointment. Seek medical attention. Skin ContactAfter contact with skin, wash immediately with plenty of water. Gently and thoroughly wash the contaminated skin with running water and non-abrasive soap. Be particularly careful to clean folds, crevices, creases and groin. Cover the irritated skin with an emollient. If irritation persists, seek medical attention. Wash contaminated clothing before reusing. Serious Skin ContactWash with a disinfectant soap and cover the contaminated skin with an anti-bacterial cream. Seek medical attention. InhalationAllow the victim to rest in a well ventilated area. Seek immediate medical attention. Serious InhalationNot available. IngestionDo not induce vomiting. Loosen tight clothing such as a collar, tie, belt or waistband. If the victim is not breathing, perform mouth-to-mouth resuscitation. Seek immediate medical attention. Serious IngestionNot available. Section 5. Fire and Explosion Data Flammability of the Product May be combustible at high temperature. Auto-Ignition Temperature Not available. Flash PointsNot available. Flammable LimitsNot available. These products are carbon oxides (CO, CO2), nitrogen oxides (NO, NO2...). Products of Combustion Fire Hazards in Presence of Not available. Various Substances Explosion Hazards in Presence Risks of explosion of the product in presence of mechanical impact: Not available. of Various SubstancesRisks of explosion of the product in presence of static discharge: Not available. Fire Fighting MediaSMALL FIRE: Use DRY chemical powder. and InstructionsLARGE FIRE: Use water spray, fog or foam. Do not use water jet. Special Remarks onNot available. Fire Hazards Special Remarks on Explosion Not available. Hazards Section 6. Accidental Release Measures Small SpillUse appropriate tools to put the spilled solid in a convenient waste disposal container. Finish cleaning by spreading water on the contaminated surface and dispose of according to local and regional authority requirements. Large Spill Use a shovel to put the material into a convenient waste disposal container. Finish cleaning by spreading water on the contaminated surface and allow to evacuate through the sanitary system. Metronidazole benzoate Section 7. Handling and Storage PrecautionsKeep away from heat. Keep away from sources of ignition. Empty containers pose a fire risk, evaporate the residue under a fume hood. Ground all equipment containing material. Do not breathe dust. Wear suitable protective clothing In case of insufficient ventilation, wear suitable respiratory equipment If you feel unwell, seek medical attention and show the label when possible. Avoid contact with skin and eyes StorageKeep container dry. Keep in a cool place. Ground all equipment containing material. Keep container tightly closed. Keep in a cool, well-ventilated place. Combustible materials should be stored away from extreme heat and away from strong oxidizing agents. Section 8. Exposure Controls/Personal Protection Engineering ControlsUse process enclosures, local exhaust ventilation, or other engineering controls to keep airborne levels below recommended exposure limits. If user operations generate dust, fume or mist, use ventilation to keep exposure to airborne contaminants below the exposure limit. Personal ProtectionSplash goggles. Lab coat. Dust respirator. Be sure to use an approved/certified respirator or equivalent. Gloves. Personal Protection in Case of Splash goggles. Full suit. Dust respirator. Boots. Gloves. A self contained breathing apparatus should be used a Large Spillto avoid inhalation of the product. Suggested protective clothing might not be sufficient; consult a specialist BEFORE handling this product. Exposure LimitsNot available. Section 9. Physical and Chemical Properties Physical state and appearance Solid.OdorNot available. TasteNot available. 275.3 g/mole Molecular Weight ColorNot available. pH (1% soln/water)Not available. Boiling PointNot available. Melting PointNot available. Critical TemperatureNot available. Specific GravityNot available. Not applicable. Vapor Pressure Vapor DensityNot available. VolatilityNot available. Odor ThresholdNot available. Water/Oil Dist. Coeff.Not available. Not available. Ionicity (in Water) Dispersion PropertiesNot available. Not available. Solubility Section 10. Stability and Reactivity Data The product is stable. Stability Instability TemperatureNot available. Not available. Conditions of Instability Incompatibility with various Not available. substances Metronidazole benzoate CorrosivityNon-corrosive in presence of glass. Special Remarks onNot available. Reactivity Special Remarks onNot available. Corrosivity PolymerizationNo. Section 11. Toxicological Information Routes of EntryEye contact. Inhalation. Ingestion. Toxicity to AnimalsLD50: Not available. LC50: Not available. Chronic Effects on Humans Not available. Other Toxic Effects onHazardous in case of skin contact (irritant), of ingestion, of inhalation. Humans Special Remarks onNot available. Toxicity to Animals Special Remarks onNot available. Chronic Effects on Humans Special Remarks on otherNot available. Toxic Effects on Humans Section 12. Ecological Information EcotoxicityNot available. BOD5 and CODNot available. Products of BiodegradationPossibly hazardous short term degradation products are not likely. However, long term degradation products may arise. Toxicity of the ProductsThe products of degradation are more toxic. of Biodegradation Special Remarks on theNot available. Products of Biodegradation Section 13. Disposal Considerations Waste Disposal Section 14. Transport Information DOT ClassificationNot a DOT controlled material (United States). IdentificationNot applicable. Special Provisions forNot applicable. Transport Metronidazole benzoate DOT (Pictograms) Section 15. Other Regulatory Information and Pictograms No products were found. Federal and State Regulations CaliforniaCalifornia prop. 65: This product contains the following ingredients for which the State of California has found to cause cancer which would require a warning under the statute: No products were found. Proposition 65 Warnings California prop. 65: This product contains the following ingredients for which the State of California has found to cause birth defects which would require a warning under the statute: No products were found. Other RegulationsNot available.. WHMIS (Canada) Not controlled under WHMIS (Canada). Other Classifications DSCL (EEC)R36/38- Irritating to eyes and skin. Health Hazard HMIS (U.S.A.)2 National Fire Protection 1 Flammability 1 Association (U.S.A.) Fire Hazard 2 0 Reactivity Health Reactivity 0 Specific hazard Personal Protection E WHMIS (Canada) (Pictograms) DSCL (Europe) (Pictograms) TDG (Canada) (Pictograms) ADR (Europe) (Pictograms) Protective Equipment Gloves. Lab coat. Dust respirator. Be sure to use an approved/certified respirator or equivalent. Metronidazole benzoate SECTION 16 - ADDITIONAL INFORMATION N/A

安全

• 危险品运输编码: NONH for all modes of transport
• 海关编码: 2933990090

合成路线

98-88-4 443-48-1 ~86% 13182-89-3

文献：Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, , vol. 48, # 11 p. 1571 - 1576

443-48-1 65-85-0 ~37% 13182-89-3

文献：European Journal of Medicinal Chemistry, , vol. 32, # 12 p. 995 - 1000

上下游产品

上游产品  3
98-88-4 443-48-1 65-85-0
下游产品  2
443-48-1 65-85-0

海关

海关编码	2933290090
中文概述	2933290090. 其他结构含非稠合咪唑环的化合物. 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	2933290090. other compounds containing an unfused imidazole ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%