5-碘间苯二甲酸二甲酯 | 51839-15-7

• 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: 5-碘间苯二甲酸二甲酯
• 中文别名: 5-碘间苯二甲酸二甲脂；5-碘异苯二甲酸二甲酯
• 英文名称: 5-iodo-isophthalic acid dimethyl ester
• 英文别名: dimethyl 5-iodoisophthalate；dimethyl 5-iodobenzene-1,3-dicarboxylate
• CAS: 51839-15-7
• 化学式: C₁₀H₉IO₄
• 分子量: 320.084
• InChiKey: DIAONVDUSXRXCE-UHFFFAOYSA-N

物化性质

• 熔点：
  105 °C
• 沸点：
  160°C 1mm
• 密度：
  1.708±0.06 g/cm3(Predicted)
• 溶解度：
  氯仿（微溶）、甲醇（微溶、加热）

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  15
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  52.6
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 危险类别码：
  R20/21/22
• 海关编码：
  2917399090
• 安全说明：
  S26,S36/37/39
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  2-8°C

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Dimethyl 5-iodoisophthalate
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: Dimethyl 5-iodoisophthalate
CAS number: 51839-15-7

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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.
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: C10H9IO4
Molecular weight: 320.1

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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 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：

  5-碘间苯二甲酸二甲酯 在 bis-triphenylphosphine-palladium(II) chloride 、 四(三苯基膦)钯 、 四丁基氟化铵 、 二异丙胺 、 8-甲氧基-9-硼杂双环[3.3.1]壬烷 、 copper(I) bromide 、 lithium hexamethyldisilazane 作用下， 以 四氢呋喃 为溶剂， 反应 26.0h， 生成 Dimethyl 5-(2-azulen-1-ylethynyl)benzene-1,3-dicarboxylate
  参考文献：
  名称：

  新型刚性棒和三脚架双氮杂色团的合成

  摘要：

  合成了两个新颖的z并发色团1和2，以研究在TiO 2半导体纳米颗粒界面上超快电子注入的动力学。结合后观察到荧光猝灭。

  DOI：

  10.1016/j.tetlet.2005.05.034
• 作为产物：
  描述：

  5-氨基间苯二甲酸二甲酯 在 盐酸 、 sodium nitrite 、 potassium iodide 作用下， 以 水 、 甲苯 为溶剂， 反应 12.0h， 以65%的产率得到5-碘间苯二甲酸二甲酯
  参考文献：
  名称：

  基于三羧酸不对称炔烃的钇-有机骨架的催化性能和电泳行为

  摘要：

  一种新的Y基金属有机骨架（MOF）GR-MOF-6，化学式为{[YL(DMF) 2 ]·(DMF)} n {H 3 L = 5-[(4-羧基苯基)乙炔基] 间苯二甲酸；DMF = N,N-二甲基甲酰胺}已通过溶剂热法制备。结构表征表明，这种新型材料是一种三维 MOF，其中三元配体与 Y(III) 金属离子的配位导致在三个维度上延伸的交叉通道系统。这种材料已被证明是一种非常有效的羰基氰基化催化剂，在迄今为止描述的已报道的稀土金属基 MOF 中的催化活性排名第二，但所需的催化剂负载量最低。此外，还对其电泳行为进行了深入研究，在 pH 值 4 和 5 之间提供零电荷点、-1.553 μm cm V –1 s –1的峰值电泳迁移率和 -19.8 mV 的 ζ 电位在 pH 值10.

  DOI：

  10.1021/acs.inorgchem.1c02864

文献信息

• A Mild and General One-Pot Synthesis of Densely Functionalized Diaryliodonium Salts
  作者：Linlin Qin、Bao Hu、Kiel D. Neumann、Ethan J. Linstad、Katelyenn McCauley、Jordan Veness、Jayson J. Kempinger、Stephen G. DiMagno

  DOI：10.1002/ejoc.201500986

  日期：2015.9

  Diaryliodonium salts are powerful and widely used arylating agents in organic chemistry. Here we report a scalable, synthesis of densely functionalized diaryliodonium salts from aryl iodides under mild conditions. This two-step, one-pot process has remarkable functional group tolerance, is compatible with commonly employed acid-labile protective group strategies, avoids heavy metal and transition metal

  二芳基碘鎓盐是有机化学中强大且广泛使用的芳基化剂。在这里，我们报告了在温和条件下从芳基碘化物大规模合成密集官能化二芳基碘鎓盐的方法。这种两步一锅法具有显着的官能团耐受性，与常用的酸不稳定保护基策略兼容，避免重金属和过渡金属试剂，并为 PET 成像剂的稳定前体提供了直接途径。
• [EN] OXADIAZOLE COMPOUNDS WHICH INHIBIT BETA-SECRETASE ACTIVITY AND METHODS OF USE THEREOF<br/>[FR] COMPOSÉS OXADIAZOLE QUI INHIBENT L'ACTIVITÉ DE LA BÊTA-SECRÉTASE, ET LEURS PROCÉDÉS D'UTILISATION
  申请人：COMENTIS INC

  公开号：WO2012054510A1

  公开（公告）日：2012-04-26

  The invention provides novel beta-secretase inhibitors and methods for their including methods of treating Alzheimer's disease.

  这项发明提供了新型β-分泌酶抑制剂以及它们的方法，包括治疗阿尔茨海默病的方法。
• Carbon Dioxide-Mediated C(<i>sp</i>²)–H Arylation of Primary and Secondary Benzylamines
  作者：Mohit Kapoor、Pratibha Chand-Thakuri、Michael C. Young

  DOI：10.1021/jacs.9b03375

  日期：2019.5.15

  the pharmacological importance of ortho-arylbenzylamines, however, effective ortho-C-C bond formation of free primary and secondary benzylamines using PdII remains an outstanding challenge. Presented herein is a new strategy for constructing ortho-arylated primary and secondary benzylamines mediated by carbon dioxide (CO2). The use of CO2 with Pd is critical to allowing this transformation to proceed

  通过过渡金属催化的 CH 活化形成 CC 键已成为快速制造新键的重要策略。然而，尽管邻芳基苄胺具有药理学重要性，但使用 PdII 形成游离伯胺和仲苄胺的有效邻 CC 键仍然是一个突出的挑战。本文提出了一种用于构建由二氧化碳 (CO2) 介导的邻位芳基化伯和仲苄胺的新策略。 与 Pd 的使用对于允许这种转化在相对温和的条件下进行至关重要，机械研究表明它 ( ) 直接参与速率决定步骤。此外，较温和的温度提供了无需脱保护即可直接使用或加工的游离胺产品。
• Cofacial Dicobalt Complex of a Binucleating Hexacarboxamide Cryptand Ligand
  作者：Glen E. Alliger、Peter Müller、Christopher C. Cummins、Daniel G. Nocera

  DOI：10.1021/ic100395a

  日期：2010.4.19

  cryptand featuring appended polyether moieties is used as a binucleating ligand for two CoII centers, marking the first time cryptands have been used as hexaanionic N donors for metal coordination. A synthesis for the hexacarboxamide cryptand, culminating in a 23% yield high-dilution step and proceeding in 8% overall yield, is reported. The ligand is metalated using cobalt(II) acetate, and a solid-state

  具有附加聚醚部分的六羧酰胺穴状配体被用作两个Co II中心的双核配体，这标志着穴状配体首次被用作金属配位的六阴离子N供体。报道了六甲酰胺隐链菌素的合成，最终以23％的产率高稀释步骤进行，并以8％的总产率进行。使用乙酸钴（II）对配体进行金属化处理，并呈现一种固态结构，揭示出长度超过6.4的金属间空隙。还研究了这种新型密码的反应性。在升高的温度下用氰化钾处理二甲双胍隐酸盐会导致桥接氰化物络合物。
• [EN] 1,3,5-SUBSTITUTED PHENYL DERIVATIVE COMPOUNDS USEFUL AS BETA-SECRETASE INHIBITORS FOR THE TREATMENT OF ALZHEIMER'S DISEASE<br/>[FR] DERIVES DE PHENYLE 1,3,5-SUBSTITUES UTILES COMME INHIBITEURS DE LA BETA-SECRETASE POUR LE TRAITEMENT DE LA MALADIE D'ALZHEIMER
  申请人：MERCK & CO INC

  公开号：WO2005103020A1

  公开（公告）日：2005-11-03

  The present invention is directed to 1,3,5-phenyl substituted derivative compounds which are inhibitors of the beta-secretase enzyme and that are useful in the treatment of diseases in which the beta-secretase enzyme is involved, such as Alzheimer's disease. The invention is also directed to pharmaceutical compositions comprising these compounds and the use of these compounds and compositions in the treatment of such diseases in which the beta-secretase enzyme is involved.

  本发明涉及1,3,5-苯基取代衍生物化合物，这些化合物是β-分泌酶的抑制剂，可用于治疗β-分泌酶参与的疾病，例如阿尔茨海默病。该发明还涉及包含这些化合物的药物组合物，以及这些化合物和组合物在治疗β-分泌酶参与疾病中的用途。

表征谱图