3-羟基-4-碘苯甲酸甲酯 | 157942-12-6

• 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-羟基-4-碘苯甲酸甲酯
• 中文别名: 甲基3-羟基-4-碘苯甲酸酯；4-碘-3-羟基苯甲酸甲酯
• 英文名称: methyl 3-hydroxy-4-iodobenzoate
• 英文别名: 3-hydroxy-4-iodo-benzoic acid methyl ester；methyl 4-iodo-3-hydroxybenzoate
• CAS: 157942-12-6
• 化学式: C₈H₇IO₃
• 分子量: 278.046
• InChiKey: LXCQVWRESZDFGW-UHFFFAOYSA-N

物化性质

• 熔点：
  53-54°
• 沸点：
  299.3±25.0 °C(Predicted)
• 密度：
  1.880±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2918290000
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  储存条件：2-8°C，避光，惰性气体保护。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Methyl 3-hydroxy-4-iodobenzoate
Product Name:
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
Wear protective gloves/protective clothing/eye protection/face protection
P280:
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P304+P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing
P405: Store locked up

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Section 3. Composition/information on ingredients.
Methyl 3-hydroxy-4-iodobenzoate
Ingredient name:
CAS number: 157942-12-6

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Section 4. First aid measures
Immediately wash skin with copious amounts of water for at least 15 minutes while removing
Skin contact:
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.
Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.
Ingestion:

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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, refrigerated.

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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
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C8H7IO3
Molecular weight: 278.0

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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 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：

  3-羟基-4-碘苯甲酸甲酯 在 Pd(Ph₃P)4 作用下， 以 Zn(CN)2 、 N,N-二甲基甲酰胺 为溶剂， 生成 4-氰基-3-羟基苯甲酸甲酯
  参考文献：
  名称：

  Inhibitors of prenyl-protein transferase

  摘要：

  本发明涉及抑制前脂蛋白转移酶（FTase）和致癌基因蛋白Ras的法尼醇化的化合物。该发明进一步涉及含有本发明化合物的化疗组合物以及抑制前脂蛋白转移酶和致癌基因蛋白Ras的方法。

  公开号：

  US06297239B1
• 作为产物：
  描述：

  间羟基苯甲酸 在 ammonium hydroxide 、 硫酸 、 碘 、 potassium iodide 作用下， 生成 3-羟基-4-碘苯甲酸甲酯
  参考文献：
  名称：

  多功能金属-有机骨架的合成和利用侧基配体调节功能

  摘要：

  已使用配体合成了一系列多功能金属有机骨架（MOF）SNU-170–SNU-176，其中各种官能团如–NH 2，–SMe，–OMe，–OEt，–OPr和-OBu连接在4-（2-羧基乙烯基）苯甲酸的苯环上。MOF是同构的，但互穿程度取决于配体的侧基。MOF对H 2，CO 2和CH 4表现出高吸附能力气体，基于配体的光致发光和化学感应能力，均受侧基的影响。所有合成的MOF都可以通过发光猝灭来感测硝基芳族化合物，并且某些活化的MOF可以通过改变发射最大值并增强强度来感测溶剂的类型。特别是，由两个不同配体（带有–SMe和–OMe侧基）的混合物合成的SNU-176与由单个配体（SNU-171和SNU-172）合成的MOF相比，具有更高的气体吸附能力。它也显示出区分硝基苯（NB）和2,4-二硝基甲苯（DNT）的能力，这不同于由单个配体组成的MOF。

  DOI：

  10.1039/d0dt03012k

文献信息

• Npy antagonists, preparation and uses
  申请人：Botez Iuliana

  公开号：US20090233910A1

  公开（公告）日：2009-09-17

  The present invention concerns novel compounds, their preparation and their uses, therapeutic uses in particular. More specifically it concerns derivative compounds having at least two aromatic cycles, their preparation and their uses, in particular in the area of human or animal health. These compounds have an affinity for the biological receptors of neuropeptide Y, NPY, present in the central and peripheral nervous systems. The compounds of the invention are preferably NPY antagonists, and more particularly antagonists of sub-type NPY Y1, and can therefore be used for the therapeutic or prophylactic treatment of any disorder involving NPY. The present invention also concerns pharmaceutical compositions containing said compounds, their preparation and their uses, as well as treatment methods using said compounds.

  本发明涉及新颖化合物，它们的制备和用途，特别是在治疗方面的用途。更具体地说，它涉及至少具有两个芳香环的衍生化合物，它们的制备和用途，特别是在人类或动物健康领域。这些化合物对存在于中枢和外周神经系统中的神经肽Y（NPY）的生物受体具有亲和力。本发明的化合物优选为NPY拮抗剂，更具体地说是NPY Y1亚型的拮抗剂，因此可用于治疗或预防涉及NPY的任何疾病。本发明还涉及含有所述化合物的药物组合物，其制备和用途，以及使用所述化合物的治疗方法。
• Azabicyclic compounds for the treatment of disease
  申请人：——

  公开号：US20030232853A1

  公开（公告）日：2003-12-18

  The invention provides compounds of Formula I: 1 wherein Azabicyclo is 2 These compounds may be in the form of pharmaceutical salts or compositions, may be in pure enantiomeric form or racemic mixtures, and are useful in pharmaceuticals in which &agr;7 is known to be involved.

  这项发明提供了Formula I的化合物： 其中Azabicyclo是 这些化合物可以是药用盐或组合物的形式，可以是纯对映体形式或混合物，对已知涉及α7的药物具有用处。
• Substituted 7-aza[2.2.1]bicycloheptanes for the treatment of disease
  申请人：——

  公开号：US20030105089A1

  公开（公告）日：2003-06-05

  The invention provides compounds of Formula I: 1 which may be in the form of pharmaceutical acceptable salts or compositions, are useful in treating diseases or conditions in which &agr;7 nicotinic acetylcholine receptors (nAChRs) are known to be involved.

  这项发明提供了Formula I的化合物： 1 这些化合物可以是药用可接受的盐或组合物的形式，对治疗涉及α7尼古丁型乙酰胆碱受体(nAChRs)的疾病或症状是有用的。
• Quinuclidine-substituted hetero-bicyclic aromatic compounds for the treatment of disease
  申请人：——

  公开号：US20030073707A1

  公开（公告）日：2003-04-17

  The invention provides compounds of Formula I: 1 wherein W 0 is a bicyclic moiety and is 2 These compounds may be in the form of pharmaceutical salts or compositions, may be in pure enantiomeric form or racemic mixtures, and are useful to treat diseases or conditions in which &agr;7 is known to be involved.

  这项发明提供了Formula I的化合物： 其中W0是一个双环基团，是 这些化合物可以是药物盐或组合物的形式，可以是纯对映体形式或混合物，对治疗已知涉及α7的疾病或症状有用。
• [EN] BICYCLIC HYDROXAMIC ACIDS USEFUL AS INHIBITORS OF MAMMALIAN HISTONE DEACETYLASE ACTIVITY<br/>[FR] ACIDES HYDROXAMIQUES BICYCLIQUES UTILES COMME INHIBITEURS DE L'ACTIVITÉ HISTONE DÉSACÉTYLASE CHEZ LE MAMMIFÈRE
  申请人：KANCERA AB

  公开号：WO2017108282A1

  公开（公告）日：2017-06-29

  A compound of formula (Ia) or (Ib) or a pharmaceutically acceptable salt thereof. The compound is an inhibitor of a histone deacetylase, and as such is useful in terepy, e.g. in the treatment of autoimmune disorders, mental disorders, neurodegenerative disorders, and hyperproliferative disorders.

  化合物的化学式（Ia）或（Ib）或其药学上可接受的盐。该化合物是组蛋白去乙酰化酶的抑制剂，因此在治疗自身免疫性疾病、精神障碍、神经退行性疾病和过度增生性疾病等方面非常有用。