346656-34-6

• 常用中文名：2-(5,5-二甲基-1,3,2-二氧硼杂烷-2-基)苯甲酸乙酯
• 常用英文名：HSL-IN-3
• CAS号：346656-34-6
• 分子式：C₁₄H₁₉BO₄
• 分子量：262.109
• 相关类别： 研究领域 其他
• 发布时间：2018-12-28 16:09:33
• 更新时间：2024-01-21 01:00:56
• HSL-IN-3 (example 42) 是一种硼酸衍生物,是激素敏感性脂肪酶的抑制剂。

名称

• 中文名: 2-(5,5-二甲基-1,3,2-二氧硼杂烷-2-基)苯甲酸乙酯
• 英文名: ethyl 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate
• 中文别名: 2-(5,5-二甲基-1,3,2-二氧杂环己硼-2-基)苯甲酸乙酯
• 英文别名: Ethyl 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate; 2-(2-Ethoxycarbonylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane; 2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)benzoic Acid Ethyl Ester; Benzoic acid, 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-, ethyl ester

物化性质

• 密度: 1.1±0.1 g/cm3
• 沸点: 384.8±25.0 °C at 760 mmHg
• 分子式: C₁₄H₁₉BO₄
• 分子量: 262.109
• 闪点: 186.5±23.2 °C
• 精确质量: 262.137634
• PSA: 44.76000
• LogP: 1.63150
• 外观性状: 液体;Light yellow to Yellow to Orange clear liquid
• 蒸汽压: 0.0±0.9 mmHg at 25°C
• 折射率: 1.499
• 储存条件:

  保存方法：冰箱内

• 分子结构:

  1、 摩尔折射率：70.56

  2、 摩尔体积（cm³/mol）：240.2

  3、 等张比容（90.2K）：589.4

  4、 表面张力（dyne/cm）：36.2

  5、 极化率（10-24cm3）：27.97

• 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:4

  4.可旋转化学键数量:4

  5.互变异构体数量:无

  6.拓扑分子极性表面积44.8

  7.重原子数量:19

  8.表面电荷:0

  9.复杂度:309

  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: HSL-IN-3 (example 42) 是一种硼酸衍生物,是激素敏感性脂肪酶的抑制剂。
• 相关类别:
  研究领域 >> 其他
  信号通路 >> 其他 >> 其他
• 靶点:

  HSL[1].

• 参考文献:

  [1]. Ebdrup, Soren, et al. PHARMACEUTICAL USE OF BORONIC ACIDS AND ESTERS THEREOF. US7037905.

MSDS

Section I.Chemical Product and Company Identification Chemical Name Ethyl 2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)benzoate Portland OR SynonymBenzoic acid, 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-, ethyl ester (CA INDEX NAME); 2-(2-Carbethoxyphenyl)-5,5-dimethyl-1,3,2-dioxaborinane; 2-(2-Ethoxycarbonylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane; 2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)benzoic Acid Ethyl Ester Chemical FormulaC14H19BO4 346656-34-6 CAS Number Section II.Composition and Information on Ingredients Chemical NameCAS Number Percent (%)TLV/PELToxicology Data Ethyl 2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)benzoate 346656-34-6 Min. 98.0 (T) Not available.Not available. Section III. Hazards Identification Acute Health EffectsNo specific information is available in our data base regarding the toxic effects of this material for humans. However, exposure to any chemical should be kept to a minimum. Skin and eye contact may result in irritation. May be harmful if inhaled or ingested. Always follow safe industrial hygiene practices and wear proper protective equipment when handling this compound. Chronic Health EffectsCARCINOGENIC EFFECTS : Not available. MUTAGENIC EFFECTS : Not available. TERATOGENIC EFFECTS : Not available. DEVELOPMENTAL TOXICITY: Not available. Repeated or prolonged exposure to this compound is not known to aggravate existing medical conditions. Section IV.First Aid Measures Eye ContactCheck for and remove any contact lenses. In case of contact, immediately flush eyes with plenty of water for at least 15 minutes. Get medical attention. Skin ContactIn case of contact, immediately flush skin with plenty of water. Remove contaminated clothing and shoes. Wash clothing before reuse. Thoroughly clean shoes before reuse. Get medical attention. If the victim is not breathing, perform mouth-to-mouth resuscitation. Loosen tight clothing such as a collar, tie, belt or Inhalation waistband. If breathing is difficult, oxygen can be administered. Seek medical attention if respiration problems do not improve. INDUCE VOMITING by sticking finger in throat. Lower the head so that the vomit will not reenter the mouth and throat. Ingestion Loosen tight clothing such as a collar, tie, belt or waistband. If the victim is not breathing, perform mouth-to-mouth resuscitation. Examine the lips and mouth to ascertain whether the tissues are damaged, a possible indication that the toxic material was ingested; the absence of such signs, however, is not conclusive. Section V.Fire and Explosion Data Not available. May be combustible at high temperature.Auto-Ignition Flammability Flash PointsFlammable LimitsNot available. Not available. These products are toxic carbon oxides (CO, CO2). Borates. Combustion Products Fire Hazards Not available. Risks of explosion of the product in presence of mechanical impact: Not available. Explosion Hazards Risks of explosion of the product in presence of static discharge: Not available. Fire Fighting Media SMALL FIRE: Use DRY chemical powder. LARGE FIRE: Use water spray, fog or foam. DO NOT use water jet. and Instructions Consult with local fire authorities before attempting large scale fire-fighting operations. Continued on Next Page Ethyl 2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)benzoate Section VI.Accidental Release Measures Spill CleanupHeat sensitive material. Absorb with an inert material and put the spilled material in an appropriate waste disposal. Finish cleaning the spill by rinsing Instructions any contaminated surfaces with copious amounts of water. Consult federal, state, and/or local authorities for assistance on disposal. Section VII. Handling and Storage HEAT SENSITIVE. REFRIGERATE. Handling and Storage Keep away from heat. Mechanical exhaust required. When not in use, tightly seal the container and store in a dry, cool Information place. Avoid excessive heat and light. Do not breathe gas/fumes/ vapor/spray. Always store away from incompatible compounds such as oxidizing agents. Section VIII. Exposure Controls/Personal Protection Provide exhaust ventilation or other engineering controls to keep the airborne concentrations of vapors below their respective Engineering Controls threshold limit value. Ensure that eyewash station and safety shower is proximal to the work-station location. Splash goggles. Lab coat. Vapor respirator. Boots. Gloves. Suggested protective clothing might not be sufficient; consult a Personal Protection specialist BEFORE handling this product. Be sure to use a MSHA/NIOSH approved respirator or equivalent. Exposure LimitsNot available. Section IX. Physical and Chemical Properties Liquid. (Clear. Pale yellow - reddishSolubility Physical state @ 20°CNot available. yellow.) Not available. Specific Gravity Molecular Weight262.11Partition CoefficientNot available. Boiling PointNot available.Not available. Vapor Pressure Melting PointNot available.Vapor DensityNot available. Not available.Not available. Refractive IndexVolatility Critical TemperatureNot available.OdorNot available. Not available.Not available. ViscosityTaste Section X.Stability and Reactivity Data This material is stable if stored under proper conditions. (See Section VII for instructions) Stability Conditions of InstabilityAvoid excessive heat and light. IncompatibilitiesReactive with oxidizing agents. Section XI. Toxicological Information RTECS NumberNot available. Eye Contact. Ingestion. Inhalation. Routes of Exposure Not available. Toxicity Data CARCINOGENIC EFFECTS : Not available. Chronic Toxic Effects MUTAGENIC EFFECTS : Not available. TERATOGENIC EFFECTS : Not available. DEVELOPMENTAL TOXICITY: Not available. Repeated or prolonged exposure to this compound is not known to aggravate existing medical conditions. No specific information is available in our data base regarding the toxic effects of this material for humans. However, Acute Toxic Effects exposure to any chemical should be kept to a minimum. Skin and eye contact may result in irritation. May be harmful if inhaled or ingested. Always follow safe industrial hygiene practices and wear proper protective equipment when handling this compound. Section XII.Ecological Information EcotoxicityNot available. Environmental FateNot available. Continued on Next Page Ethyl 2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)benzoate Section XIII. Disposal Considerations Waste DisposalRecycle to process, if possible. Consult your local regional authorities. You may be able to dissolve or mix material with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber system. Observe all federal, state and local regulations when disposing of the substance. Section XIV. Transport Information Not a DOT controlled material (United States). DOT Classification PIN NumberNot applicable. Proper Shipping NameNot applicable. Packing Group (PG)Not applicable. DOT Pictograms Section XV. Other Regulatory Information and Pictograms TSCA Chemical InventoryThis product is NOT on the EPA Toxic Substances Control Act (TSCA) inventory. The following notices are required by 40 CFR 720.36 (C) for those products not on the inventory list: (EPA) (i) These products are supplied solely for use in research and development by or under the supervision of a technically qualified individual as defined in 40 CFR 720.0 et sec. (ii) The health risks of these products have not been fully determined. Any information that is or becomes available will be supplied on an MSDS sheet. WHMIS ClassificationNot controlled under WHMIS (Canada). (Canada) EINECS Number (EEC)Not available. EEC Risk StatementsNot available. SECTION 16 - ADDITIONAL INFORMATION N/A

安全

• 海关编码: 2934999090

合成路线

93-89-0 ~% 346656-34-6

文献：Organic Letters, , vol. 3, # 10 p. 1435 - 1437

上下游产品

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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%