2-碘烟酸甲酯 | 913836-18-7

• 物质功能分类: 医药中间体 - 吡啶类化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 中文名称: 2-碘烟酸甲酯
• 英文名称: methyl 2-iodonicotinate
• 英文别名: methyl 2-iodopyridine-3-carboxylate
• CAS: 913836-18-7
• 化学式: C₇H₆INO₂
• 分子量: 263.035
• InChiKey: CCCNMWCQSYSBJU-UHFFFAOYSA-N

物化性质

• 沸点：
  269.4±20.0 °C(Predicted)
• 密度：
  1.844±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  39.2
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2933399090

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: Methyl 2-iodonicotinate
Synonyms: Methyl 2-iodo-3-pyridinecarboxylate

---

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

---

Section 3. Composition/information on ingredients.
Ingredient name: Methyl 2-iodonicotinate
CAS number: 913836-18-7

---

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.

---

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.

---

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.

---

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:

---

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.

---

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: C7H6INO2
Molecular weight: 263.0

---

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

---

Section 11. Toxicological information
No data.

---

Section 12. Ecological information
No data.

---

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.

---

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

---

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.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2-碘烟酸甲酯 在 水 、 铜 、 potassium carbonate 、 sodium hydroxide 作用下， 以 乙醇 、 邻二氯苯 为溶剂， 反应 108.0h， 生成 2-(4-tert-butyl-N-(3-carboxypyridin-2-yl)anilino)pyridine-3-carboxylic acid
  参考文献：
  名称：

  有机电致发光器件、羰基桥连的三芳胺衍生物及其应用

  摘要：

  本发明涉及一种有机电致发光器件、羰基桥连的三芳胺衍生物及其应用，该类衍生物为包含以下通式I和II表示的化合物：通式I和II中，Ar1、Ar2、Ar3、Ar4、Ar5和Ar6分别独立的选自被卤素、氰基、1‑6个碳的烷基、1‑6个碳的氟代烷基、碳原子数位C6～C30的芳环、碳原子数位C3～C30的芳香杂环等取代或者未取代的碳原子数为C6～C60的芳环或芳香杂环中的一种。该类羰基桥连的三芳胺衍生物由于具有富电子的氮原子和拉电子的羰基，具有双极的传输性能，同时，由于该类化合物的刚性结构能有效抑制分子的振动和转动带来的振动弛豫，从而具有较窄的发光峰。将其应用于有机电致发光器件中，利于载流子的平衡传输，从而得到性能优良的高色测纯度发光。

  公开号：

  CN109456326A
• 作为产物：
  描述：

  2-氯烟酸甲酯 、 乙酰氯 、 碘化钠 生成 2-碘烟酸甲酯
  参考文献：
  名称：

  CORCORAN, ROBERT C.;BANG, SEONG H., TETRAHEDRON LETT., 31,(1990) N7, C. 6757-6758

  摘要：

  DOI：

文献信息

• SPIROPIPERIDINE COMPOUNDS AS ORL-1 RECEPTOR ANTAGONISTS
  申请人：BENITO COLLADO Ana Belen

  公开号：US20110118251A1

  公开（公告）日：2011-05-19

  An ORL-1 receptor antagonist of the formula: its uses, and methods for its preparation are described.

  一个公式为ORL-1受体拮抗剂： 其用途和制备方法已被描述。
• Overcoming the Limitations of γ- and δ-C–H Arylation of Amines through Ligand Development
  作者：Yan-Qiao Chen、Zhen Wang、Yongwei Wu、Steven R. Wisniewski、Jennifer X. Qiao、William R. Ewing、Martin D. Eastgate、Jin-Quan Yu

  DOI：10.1021/jacs.8b07109

  日期：2018.12.26

  improves the γ-methylene arylation of alkyl amines, extending the coupling partners to a wide range of medicinally important heteroaryl iodides and even previously unreactive heteroaryl bromides. The combination of an appropriate transient directing group and pyridone ligand has also enabled the δ-arylation of alkyl amines. Notably, our transient directing group design reveals the importance of matching

  基于可逆亚胺键的 L,X 型瞬态导向基团 (TDG) 已成为广泛用于酮和游离胺 CH 活化的有用工具。然而，多种反应组分（TDG 本身、底物和底物-TDG 加合物）与钯催化剂之间的竞争性结合相互作用通常会导致形成多种非反应性复合物，从而使配体开发极具挑战性。在这里，我们报告了解决这些问题的多功能 2-吡啶酮配体的发现，并显着改善了烷基胺的 γ-亚甲基芳基化，将偶联伙伴扩展到广泛的医学上重要的杂芳基碘化物，甚至以前不反应的杂芳基溴化物。适当的瞬态导向基团和吡啶酮配体的组合也使烷基胺的 δ-芳基化成为可能。值得注意的是，我们的瞬态导向基团设计揭示了将 Pd 螯合的大小与不同的瞬态导向基团以及由 γ- 和 δ-CH 键产生的钯环的大小相匹配的重要性：与 Pd(II) 协调形成一个六元螯合物对 γ-CH 键具有选择性，而通过五元螯合物与 Pd(II) 配位的 TDG 倾向于激活 δ-CH 键。这些
• Construction of Polycyclic β-Ketoesters Using a Homoconjugate Addition/Decarboxylative Dieckmann Annulation Strategy
  作者：Zhiwei Chen、Allen Y. Hong、Xin Linghu

  DOI：10.1021/acs.joc.8b00754

  日期：2018.6.1

  arene-fused cyclic β-ketoesters from 2-iodoaryl esters and 1,1-cyclopropane diesters is detailed. The synthetic method takes advantage of a CuI·SMe2-mediated homoconjugate addition followed by a decarboxylative Dieckmann cyclization to afford valuable polycyclic building blocks. Various iodoaryl esters and 1,1-cyclopropane diesters were evaluated, and the limitations of both reactions are discussed. Several

  详细说明了由2-碘芳基酯和1,1-环丙烷二酯构建芳烃稠合的环状β-酮酸酯。该合成方法利用了CuI·SMe 2介导的均聚物加成，然后进行脱羧Dieckmann环化的优势，从而提供了有价值的多环结构单元。评价了各种碘代芳基酯和1,1-环丙烷二酯，并讨论了两个反应的局限性。详细介绍了几种机械探针，并介绍了其综合应用。
• [EN] SPIROPIPERIDINE COMPOUNDS AS ORL-1 RECEPTOR ANTAGONISTS<br/>[FR] COMPOSÉS DE SPIROPIPÉRIDINE EN TANT QU'ANTAGONISTES DE RÉCEPTEUR ORL-1
  申请人：LILLY CO ELI

  公开号：WO2011060035A1

  公开（公告）日：2011-05-19

  As ORL-1 receptor antagonist of the formula I, its uses, and methods for its preparation are described. ORL-1 antagonists are deemed to be useful; in the treatment of depression and/or the treatment of overweight, obesity, and/or weight maintenance post treatment for overweight or obesity. Certain compounds have also demonstrated through animal models that the compounds of the present invention are useful for the treatment of migraine.

  描述了公式I的ORL-1受体拮抗剂及其用途和制备方法。ORL-1拮抗剂被认为在治疗抑郁症和/或治疗超重、肥胖和/或超重或肥胖治疗后的体重维持方面是有用的。通过动物模型，某些化合物还表明本发明的化合物对治疗偏头痛是有用的。
• Spiropiperidine compounds as ORL-1 receptor antagonists
  申请人：Eli Lilly and Company

  公开号：US08232289B2

  公开（公告）日：2012-07-31

  An ORL-1 receptor antagonist of the formula: its uses, and methods for its preparation are described.

  本文介绍了一种ORL-1受体拮抗剂的公式、其用途以及制备方法。