7-溴苯并[D][1,3]二氧戊环-5-羧酸 | 66799-93-7

• 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: 7-溴苯并[D][1,3]二氧戊环-5-羧酸
• 中文别名: 7-溴苯并二噁茂-5-甲酸；7-溴苯并[d][1,3]二氧代-5-羧酸
• 英文名称: 7-bromobenzo[d][1,3]-dioxole-5-carboxylic acid
• 英文别名: 5-Brom-piperonylsaeure；7-bromo-benzo[1,3]dioxole-5-carboxylic acid；7-Brom-benzo[1,3]dioxol-5-carbonsaeure；7-Bromobenzo[d][1,3]dioxole-5-carboxylic acid；7-bromo-1,3-benzodioxole-5-carboxylic acid
• CAS: 66799-93-7
• 化学式: C₈H₅BrO₄
• mdl: MFCD06496489
• 分子量: 245.029
• InChiKey: HLQBEIBAXJNCPT-UHFFFAOYSA-N

物化性质

• 沸点：
  373.6±42.0 °C(Predicted)
• 密度：
  1.894±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  55.8
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  2932999099
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 7-Bromobenzo[d][1,3]dioxole-5-carboxylic acid
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: 7-Bromobenzo[d][1,3]dioxole-5-carboxylic acid
CAS number: 66799-93-7

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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.
Storage: Store in closed vessels.

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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
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C8H5BrO4
Molecular weight: 245.0

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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：

  7-溴苯并[D][1,3]二氧戊环-5-羧酸 在 copper(l) iodide 、 (1R,2R)-(-)-N,N'-二甲基-1,2-环己二胺 、 sodium iodide 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 甲醇 、 乙醚 为溶剂， 反应 24.17h， 生成 methyl 7-iodobenzo[d][1,3]dioxole-5-carboxylate
  参考文献：
  名称：

  发现在人类癌症小鼠异种移植模型中表现出体内活性的强效髓样细胞白血病-1 (Mcl-1) 抑制剂。

  摘要：

  骨髓细胞白血病-1 (Mcl-1) 在癌症中的过度表达与高肿瘤等级和较差的存活率相关。此外，Mcl-1 驱动对许多癌症疗法的内在和获得性耐药，包括 B 细胞淋巴瘤 2 家族抑制剂、蛋白酶体抑制剂和抗微管蛋白。因此，Mcl-1 抑制可以作为靶向需要 Mcl-1 逃避细胞凋亡的癌症的策略。在此，我们描述了使用基于结构的设计来发现一种新型化合物 (42)，该化合物在细胞培养和动物异种移植模型中强力且特异性地抑制 Mcl-1。化合物 42 以皮摩尔亲和力结合 Mcl-1，并在纳摩尔范围内抑制 Mcl-1 依赖性肿瘤细胞系的生长。化合物 42 还在耐受良好的剂量下抑制血液学和三阴性乳腺癌异种移植物的生长。

  DOI：

  10.1021/acs.jmedchem.8b01991
• 作为产物：
  描述：

  5-溴-3, 4-二羟苯甲醛 在 氢氧化钾 、 potassium permanganate 、 丙酮 、 硫酸二甲酯 作用下， 生成 7-溴苯并[D][1,3]二氧戊环-5-羧酸
  参考文献：
  名称：

  Kondo et al., Itsuu Kenkyusho Nempo, 1950, # 1, p. 15,16; engl. Ref. S. 54, 55

  摘要：

  DOI：

文献信息

• 一种噻吩并嘧啶类化合物、中间体、其制备方法、组合物和应用
  申请人：广州再极医药科技有限公司

  公开号：CN116731035A

  公开（公告）日：2023-09-12

  本发明公开了一种噻吩并嘧啶类化合物、中间体、其制备方法、组合物和应用；具体公开了一种如式I所示的化合物。本发明还公开了所述噻吩并嘧啶类化合物在制备用于预防、缓解或治疗激酶引起的相关疾病的药物中的应用，所述激酶选自ALK激酶、FGFR激酶和TRK激酶中的一种或多种。本发明的噻吩并嘧啶类化合物对于ALK激酶、FGFR激酶和TRK激酶同时有很强的抑制作用。#imgabs0#
• Kondo et al., Itsuu Kenkyusho Nempo, 1950, # 1, p. 15,16; engl. Ref. S. 54, 55
  作者：Kondo et al.

  DOI：——

  日期：——
• Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors That Demonstrate in Vivo Activity in Mouse Xenograft Models of Human Cancer
  作者：Taekyu Lee、Plamen P. Christov、Subrata Shaw、James C. Tarr、Bin Zhao、Nagarathanam Veerasamy、Kyu Ok Jeon、Jonathan J. Mills、Zhiguo Bian、John L. Sensintaffar、Allison L. Arnold、Stuart A. Fogarty、Evan Perry、Haley E. Ramsey、Rebecca S. Cook、Melinda Hollingshead、Myrtle Davis Millin、Kyung-min Lee、Brian Koss、Amit Budhraja、Joseph T. Opferman、Kwangho Kim、Carlos L. Arteaga、William J. Moore、Edward T. Olejniczak、Michael R. Savona、Stephen W. Fesik

  DOI：10.1021/acs.jmedchem.8b01991

  日期：2019.4.25

  Overexpression of myeloid cell leukemia-1 (Mcl-1) in cancers correlates with high tumor grade and poor survival. Additionally, Mcl-1 drives intrinsic and acquired resistance to many cancer therapeutics, including B cell lymphoma 2 family inhibitors, proteasome inhibitors, and antitubulins. Therefore, Mcl-1 inhibition could serve as a strategy to target cancers that require Mcl-1 to evade apoptosis

  骨髓细胞白血病-1 (Mcl-1) 在癌症中的过度表达与高肿瘤等级和较差的存活率相关。此外，Mcl-1 驱动对许多癌症疗法的内在和获得性耐药，包括 B 细胞淋巴瘤 2 家族抑制剂、蛋白酶体抑制剂和抗微管蛋白。因此，Mcl-1 抑制可以作为靶向需要 Mcl-1 逃避细胞凋亡的癌症的策略。在此，我们描述了使用基于结构的设计来发现一种新型化合物 (42)，该化合物在细胞培养和动物异种移植模型中强力且特异性地抑制 Mcl-1。化合物 42 以皮摩尔亲和力结合 Mcl-1，并在纳摩尔范围内抑制 Mcl-1 依赖性肿瘤细胞系的生长。化合物 42 还在耐受良好的剂量下抑制血液学和三阴性乳腺癌异种移植物的生长。