3-溴-5-(溴甲基)苯甲酸甲酯 | 877624-40-3

• 物质功能分类: 化学试剂 - 有机试剂 - 酯类
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 3-溴-5-(溴甲基)苯甲酸甲酯
• 中文别名: 3-溴甲基-5-溴苯甲酸甲酯；3-溴-5-溴甲基苯甲酸甲酯
• 英文名称: methyl 3-bromo-5-(bromomethyl)benzoate
• CAS: 877624-40-3
• 化学式: C₉H₈Br₂O₂
• 分子量: 307.969
• InChiKey: CUDWOTQCLYYWOC-UHFFFAOYSA-N

物化性质

• 沸点：
  344.6±32.0 °C(Predicted)
• 密度：
  1.780±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2916399090
• 包装等级：
  II
• 危险类别：
  8
• 危险性防范说明：
  P501,P260,P270,P264,P280,P303+P361+P353,P301+P330+P331,P363,P301+P312+P330,P304+P340+P310,P305+P351+P338+P310,P405
• 危险品运输编号：
  3261
• 危险性描述：
  H302,H314
• 储存条件：
  储存条件为2-8°C，并需保存在惰性气体中。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Methyl 3-bromo-5-(bromomethyl)benzoate
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: Methyl 3-bromo-5-(bromomethyl)benzoate
CAS number: 877624-40-3

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Section 4. 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.

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Section 5. 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.

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Section 6. 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.

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Section 7. 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.
Store in closed vessels, refrigerated.
Storage:

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Section 8. 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.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C9H8Br2O2
Molecular weight: 308.0

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, hydrogen bromide.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. 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.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. 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.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3-溴-5-(溴甲基)苯甲酸甲酯 在 盐酸 、 水 、 potassium carbonate 、 lithium hydroxide 作用下， 以 甲醇 、 乙醚 、 乙酸乙酯 、 N,N-二甲基甲酰胺 为溶剂， 反应 10.0h， 生成 (R)-3-((4-(3-aminopiperidin-1-yl)-3-(but-2-yn-1-yl)-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)methyl)-5-bromobenzoic acid hydrochloride
  参考文献：
  名称：

  尿嘧啶基苯甲酸及其酯衍生物作为治疗 2 型糖尿病的新型二肽基肽酶 4 抑制剂的鉴定及构效关系探索

  摘要：

  我们之前报道的含羧基的 DPP-4 抑制剂非常有效，但生物利用度很低。羧基类似物的酯表现出显着的 DPP-4 效力损失，尽管具有增强的口服吸收。在此，我们描述了一系列新型苯甲酸和酯衍生物作为低个位数纳摩尔 DPP-4 抑制剂的鉴定和构效关系 (SAR) 探索。重要的是，酯显示出与酸对应物相当的活性。分子模拟显示酯采用与酸相似的结合方式。此外，所选择的酯和酸表现出高选择性和低细胞毒性，以及良好的代谢稳定性。更重要的是，这些酯类具有出色的口服药代动力学特征。最好的复合酯图19b在体内证明了长时间的 DPP-4 抑制，并在正常和 db/db 小鼠中显着改善了葡萄糖耐量，同时确保了慢性治疗中的降糖效力。我们的结果支持化合物19b可作为治疗 2 型糖尿病的潜在候选药物。

  DOI：

  10.1016/j.ejmech.2021.113765
• 作为产物：
  描述：

  3-溴-5-甲基苯甲酸 在 N-溴代丁二酰亚胺(NBS) 、 氯化亚砜 、 过氧化苯甲酰 作用下， 以 四氯化碳 为溶剂， 反应 4.0h， 生成 3-溴-5-(溴甲基)苯甲酸甲酯
  参考文献：
  名称：

  AZEPANE DERIVATIVES AND METHODS OF TREATING HEPATITIS B INFECTIONS

  摘要：

  本文提供了一些用于治疗HBV感染的化合物，以及其药物组合物和抑制、抑制或预防受试者HBV感染的方法。

  公开号：

  US20150197493A1

文献信息

• ANTI-B7-H3 ANTIBODIES AND ANTIBODY DRUG CONJUGATES
  申请人：AbbVie Inc.

  公开号：US20170355769A1

  公开（公告）日：2017-12-14

  The invention relates to B7 homology 3 protein (B7-H3) antibodies and antibody drug conjugates (ADCs), including compositions and methods of using said antibodies and ADCs.

  这项发明涉及B7同源物3蛋白（B7-H3）抗体和抗体药物结合物（ADCs），包括使用所述抗体和ADCs的组合物和方法。
• [EN] COMPOSITIONS AND METHODS FOR THE TREATMENT OF BACTERIAL INFECTIONS<br/>[FR] COMPOSÉS ET MÉTHODES POUR LE TRAITEMENT D'INFECTIONS BACTÉRIENNES
  申请人：CIDARA THERAPEUTICS INC

  公开号：WO2018006063A1

  公开（公告）日：2018-01-04

  Compositions and methods for the treatment of bacterial infections include compounds containing dimers of cyclic heptapeptides conjugated to one or more monosaccharide or oligosaccharide moieties. In particular, compounds can be used in the treatment of bacterial infections caused by Gram-negative bacteria.

  用于治疗细菌感染的组合物和方法包括含有环七肽二聚体与一个或多个单糖或寡糖基团结合的化合物。特别是，这些化合物可用于治疗由革兰氏阴性细菌引起的细菌感染。
• [EN] 2-SULFANYL-BENZOIMIDAZOL-1-YL-ACETIC ACID DERIVATIVES AS CRTH2 ANTAGONISTS<br/>[FR] DERIVES DE L'ACIDE 2-SULFANYL-BENZOIMIDAZOL-1-YL-ACETIQUE EN TANT QU'ANTAGONISTES DE CRTH2
  申请人：ACTELION PHARMACEUTICALS LTD

  公开号：WO2006021418A1

  公开（公告）日：2006-03-02

  The invention relates to 2-sulfanyl-benzoimidazol-1-yl-acetic acid derivatives and their use as potent 'chemoattractant receptor-homologous molecule expressed on Th2 cells' antagonists in the treatment of prostaglandin mediated diseases, to pharmaceutical compositions containing these derivatives and to processes for their preparation.

  这项发明涉及2-硫代基苯并咪唑-1-基乙酸衍生物及其在治疗前列腺素介导的疾病中作为强效“趋化受体同源分子在Th2细胞上表达”的拮抗剂的用途，涉及含有这些衍生物的药物组合物以及其制备方法。
• BCL-XL Inhibitory Compounds and Antibody Drug Conjugates Including the Same
  申请人：Ackler Scott L.

  公开号：US20160158377A1

  公开（公告）日：2016-06-09

  Small molecule Bcl-xL inhibitors and Antibody Drug Conjugates (ADCs) comprising small molecule Bcl-xL inhibitors are disclosed herein. The Bcl-xL inhibitors and ADCs of the disclosure are useful for, among other things, inhibiting anti-apoptotic Bcl-xL proteins as a therapeutic approach towards the treatment of diseases that involve a dysregulated apoptosis pathway.

  小分子Bcl-xL抑制剂和包括小分子Bcl-xL抑制剂的抗体药物结合物（ADCs）在此披露。披露的Bcl-xL抑制剂和ADCs可用于抑制抗凋亡Bcl-xL蛋白，作为治疗涉及失调凋亡途径的疾病的治疗方法之一。
• [EN] ANTI-EGFR ANTIBODY DRUG CONJUGATES<br/>[FR] CONJUGUÉ ANTICORPS-MÉDICAMENT ANTI-EGFR
  申请人：ABBVIE INC

  公开号：WO2017214282A1

  公开（公告）日：2017-12-14

  The invention relates to anti-Epidermal Growth Factor Receptor (EGFR) antibody drug conjugates (ADCs) which inhibit Bcl-xL, including compositions and methods of using said ADCs. Formula (IIa), (IIb), (IIc)

  本发明涉及抑制Bcl-xL的抗表皮生长因子受体（EGFR）抗体药物偶联物（ADCs），包括所述ADCs的组成和方法。公式（IIa），（IIb），（IIc）