2-溴-4-碘苯甲醛 | 261903-03-1

• 物质功能分类: 有机原料 - 醛类化合物
• 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: 2-溴-4-碘苯甲醛
• 英文名称: 2-bromo-4-iodobenzaldehyde
• CAS: 261903-03-1
• 化学式: C₇H₄BrIO
• 分子量: 310.917
• InChiKey: NOXWSLYZGNDHGB-UHFFFAOYSA-N

物化性质

• 熔点：
  112-114 ºC
• 沸点：
  313.0±32.0 °C(Predicted)
• 密度：
  2.231

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Bromo-4-iodobenzaldehyde
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: 2-Bromo-4-iodobenzaldehyde
CAS number: 261903-03-1

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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: C7H4BrIO
Molecular weight: 310.9

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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, hydrogen Iodide.

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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：

  2-溴-4-碘苯甲醛 在 正丁基锂 、 tris(dibenzylideneacetone)dipalladium (0) 、 对甲苯磺酸 、 R-(+)-1,1'-联萘-2,2'-双二苯膦 、 sodium t-butanolate 作用下， 以 四氢呋喃 、 正己烷 、 水 、 丙酮 、 甲苯 、 苯 为溶剂， 反应 50.0h， 生成 4'-[N,N-bis(4-methoxyphenyl)amino]-2'-bromostyrene
  参考文献：
  名称：

  高旋转和耐用的多自由基：聚（4-二苯基phenyl-1,2-亚苯基亚乙烯基）

  摘要：

  合成了一个纯有机的，高旋转性和持久性的多自由基分子：它是基于π-共轭的聚（1,2-亚苯基亚乙烯基）骨架经4个侧基侧接取代的非Kekulé-和不相交的设计而合成的芳基nium基团。4- Ñ，ñ -双（4-甲氧基-和-叔丁基苯基）氨基-2-溴苯乙烯5合成和用钯-膦催化剂，得到头-尾连接的多基前体（聚合1）。用冠醚溶解的亚硝酸根离子将1氧化，得到铵基自由基（1 +）在室温下于空气中具有持久性（半衰期> 1个月）。即使在室温下，通过磁化率，磁化强度，ESR和NMR测量也证明了1a +具有平均S =（4.5）/ 2的高自旋基态。

  DOI：

  10.1021/jo0302758
• 作为产物：
  描述：

  2-溴-4-碘甲苯 在 N-溴代丁二酰亚胺(NBS) 、 溶剂黄146 作用下， 以 四氯化碳 为溶剂， 反应 20.0h， 生成 2-溴-4-碘苯甲醛
  参考文献：
  名称：

  高旋转和耐用的多自由基：聚（4-二苯基phenyl-1,2-亚苯基亚乙烯基）

  摘要：

  合成了一个纯有机的，高旋转性和持久性的多自由基分子：它是基于π-共轭的聚（1,2-亚苯基亚乙烯基）骨架经4个侧基侧接取代的非Kekulé-和不相交的设计而合成的芳基nium基团。4- Ñ，ñ -双（4-甲氧基-和-叔丁基苯基）氨基-2-溴苯乙烯5合成和用钯-膦催化剂，得到头-尾连接的多基前体（聚合1）。用冠醚溶解的亚硝酸根离子将1氧化，得到铵基自由基（1 +）在室温下于空气中具有持久性（半衰期> 1个月）。即使在室温下，通过磁化率，磁化强度，ESR和NMR测量也证明了1a +具有平均S =（4.5）/ 2的高自旋基态。

  DOI：

  10.1021/jo0302758

文献信息

• [EN] HYDROXAMIC ACID DERIVATIVES AS GRAM-NEGATIVE ANTIBACTERIAL AGENTS<br/>[FR] DÉRIVÉS DE L'ACIDE HYDROXAMIQUE EN TANT QU'AGENTS CONTRE DES BACTÉRIES À GRAM NÉGATIF
  申请人：ASTRAZENECA AB

  公开号：WO2010100475A1

  公开（公告）日：2010-09-10

  The invention relates to chemical compounds of formula (IB): or a salt thereof. In some embodiments, the invention relates to inhibitors of UDP-3-0 — (R-S-hydroxymyristoyl)-N-acetylglucosamine deacetylase (LpxC). In still further embodiments, the invention relates to pharmaceutical compositions comprising compounds disclosed herein and their use in the prevention and/or treatment of Gram- negative bacterial infections.

  该发明涉及化学式(IB)的化合物或其盐。在某些实施例中，该发明涉及UDP-3-0-(R-S-羟基肉豆蔻酰)-N-乙酰葡萄糖胺脱乙酰酶(LpxC)的抑制剂。在更进一步的实施例中，该发明涉及包含本文披露的化合物的药物组合物及其在预防和/或治疗革兰氏阴性细菌感染中的用途。
• Biological Studies and Target Engagement of the 2-<i>C</i>-Methyl-<scp>d</scp>-Erythritol 4-Phosphate Cytidylyltransferase (IspD)-Targeting Antimalarial Agent (1<i>R</i>,3<i>S</i>)-MMV008138 and Analogs
  作者：Maryam Ghavami、Emilio F. Merino、Zhong-Ke Yao、Rubayet Elahi、Morgan E. Simpson、Maria L. Fernández-Murga、Joshua H. Butler、Michael A. Casasanta、Priscilla M. Krai、Maxim M. Totrov、Daniel J. Slade、Paul R. Carlier、Maria Belen Cassera

  DOI：10.1021/acsinfecdis.7b00159

  日期：2018.4.13

  to gain insight into the structure–activity relationships by probing the ability of MMV008138 analogs to inhibit PfIspD recombinant enzyme. Here, we report PfIspD inhibition data for fosmidomycin (FOS) and 19 previously disclosed analogs and report parasite growth and PfIspD inhibition data for 27 new analogs of MMV008138. In addition, we show that MMV008138 does not target the recently characterized

  疟疾仍然是世界上最致命的疾病之一，耐药性寄生虫的出现一直是威胁。疟原虫寄生虫利用甲基赤藓糖醇磷酸酯（MEP）途径来合成异戊烯基焦磷酸酯（IPP）和二甲基烯丙基焦磷酸酯（DMAPP），这对于寄生虫的生长至关重要。以前，我们和其他人发现，疟疾框化合物MMV008138靶向于原生质体，并且该化合物对寄生虫的生长抑制作用可以通过补充IPP来逆转。进一步的工作表明，MMV008138靶向2- C-甲基-d酶。MEP途径中的-赤藓糖醇4-磷酸胞苷转移酶（ISPD），可将MEP和胞苷三磷酸（CTP）转化为胞苷二磷酸甲基赤藓糖醇（CDP-ME）和焦磷酸。在这项工作中，我们试图通过探索MMV008138类似物抑制Pf ISPD重组酶的能力来深入了解结构与活性之间的关系。这里，我们报告Pf的ISPD抑制数据用于膦胺霉素（FOS）和19个以前公开的类似物和报告寄生虫生长和Pf的ISPD抑制数据用于MMV0081
• Design, synthesis and biological evaluation of novel 6-(trifluoromethyl)-N-(4-oxothiazolidin-3-yl)quinazoline-2-carboxamide derivatives as a potential DprE1 inhibitors
  作者：Jineetkumar Gawad、Chandrakant Bonde

  DOI：10.1016/j.molstruc.2020.128394

  日期：2020.10

  potentially active antitubercular agents, here we have initiated with pharmacophore development, virtual screening and molecular docking studies to know flexible binding modes with target cavity of DprE1 enzyme. We have designed and synthesized 6-(trifluoromethyl)-N-(4-oxothiazolidin-3-yl)quinazoline-2-carboxamide derivatives and evaluated for antitubercular activity with specific DprE1 inhibition. The various

  摘要 为了寻找新的具有潜在活性的抗结核药物，我们开始了药效团开发、虚拟筛选和分子对接研究，以了解与 DprE1 酶靶腔的灵活结合模式。我们设计并合成了 6-(三氟甲基)-N-(4-oxothiazolidin-3-yl)quinazoline-2-carboxamide 衍生物，并评估了具有特定 DprE1 抑制作用的抗结核活性。通过6-(三氟甲基)喹唑啉-2-羧酸、芳香醛、甲醇、水合肼、-(三氟甲基)喹唑啉-2-碳酰肼、6-(三氟甲基)-N'-亚甲基喹唑啉的缩合反应完成各步骤-2-carbohydrazide 以更好的收率获得 6-(trifluoromethyl)-N-(4-oxothiazolidin-3-yl)quinazoline-2-carboxamide 衍生物 (3a–r)。合成衍生物的特征在于它们的光谱分析。已经筛选了这些化合物对结核分枝杆菌 H37RV 的体外抗结核活性。化合物
• Synthesis and spectroscopic study of silacyclyne-substituted phenyleneethynylenes
  作者：Guoliang Mao、Akihiro Orita、Daisuke Matsuo、Takayoshi Hirate、Tetsuo Iwanaga、Shinji Toyota、Junzo Otera

  DOI：10.1016/j.tetlet.2009.03.163

  日期：2009.6

  A series of 1,1-dimethyl-4,5:8,9-dibenzo-1-silacycloundeca-4,8-diene-2,6,10-triyne (DST)-substituted phenyleneethynylenes were successfully synthesized by reaction of Me2SiCl2 with dimagnesium dianions which had been prepared from 2,2'-diethynyl(diphenylethyne) derivatives by treatment with 2 equiv of MeMgBr. All the products were white-to-pale yellow powder stable enough to handle in the air, and their photoluminescence spectra were recorded both in solution and in solid state. (C) 2009 Elsevier Ltd. All rights reserved.
• HPK1 INHIBITORS AND USES THEREOF
  申请人：Qilu Regor Therapeutics Inc.

  公开号：EP3994133A1

  公开（公告）日：2022-05-11