3-(苯并咪唑-1-基)-丙酸 | 14840-18-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 中文名称: 3-(苯并咪唑-1-基)-丙酸
• 中文别名: 1H-苯并咪唑-1-丙酸；3-(1H-苯并咪唑-1-基)丙酸；3-(1-苯并咪唑基)丙酸；3-(3H-苯并咪唑-1-嗡-1-基)丙酸酯；3-苯并咪唑基-1-基丙酸
• 英文名称: 1H-benzimidazole-1-propionic acid
• 英文别名: 3-benzoimidazol-1-yl-propionic acid；benzimidazole-N-propionic acid；β-Benzimidazol-1-yl-propionsaure；3-(3H-benzimidazol-1-ium-1-yl)propanoate
• CAS: 14840-18-7
• 化学式: C₁₀H₁₀N₂O₂
• mdl: MFCD00817167
• 分子量: 190.202
• InChiKey: XKGRXBQGCQJOHQ-UHFFFAOYSA-N

物化性质

• 熔点：
  212-214 °C(Solv: methanol (67-56-1); ethyl ether (60-29-7))
• 沸点：
  415.5±47.0 °C(Predicted)
• 密度：
  1.29±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  55.1
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 海关编码：
  2933990090
• 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: 3-Benzoimidazol-1-yl-propionic 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: 3-Benzoimidazol-1-yl-propionic acid
CAS number: 14840-18-7

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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.
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: C10H10N2O2
Molecular weight: 190.2

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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, nitrogen oxides.

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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-(苯并咪唑-1-基)-丙酸 在 草酰氯 、 N,N-二甲基甲酰胺 作用下， 以 二氯甲烷 、 氯仿 为溶剂， 反应 25.0h， 生成 3-(1H-benzo[d]imidazole-2-yl)-N-(4-benzoylphenyl)-propanamide
  参考文献：
  名称：

  新型苯并咪唑-2-羧酰胺衍生物的合成及体内抗高血脂活性的评价。

  摘要：

  高脂血症被称为血浆脂质成分的升高。它对动脉粥样硬化有重要贡献，它是心血管疾病中最重要的致病因素之一。导致血脂水平急剧下降的药物在治疗心血管疾病方面具有重要价值。为此，已经合成了一系列新的苯并咪唑丙基羧酰胺二苯甲酮衍生物（7、8和9）。使用Triton WR-1339诱导的高脂血症大鼠在体内对这些化合物进行了测试，以评估其潜在的降血脂活性。已经证明所有合成的化合物具有高生物活性，其中化合物9是最具活性的衍生物。

  DOI：

  10.1248/cpb.c17-00908
• 作为产物：
  描述：

  苯并咪唑 、 丙烯酸 以72%的产率得到
  参考文献：
  名称：

  XAKIMOVA N. K.; SHAZHENOV A. A.; KADYROV CH. SH., UZSSR FANLAR AKAD. DOKL., DOKL. AN UZSSR , 1975, HO 6, 35-36

  摘要：

  DOI：

文献信息

• A Linker for the Solid-Phase Synthesis of Hydroxamic Acids and Identification of HDAC6 Inhibitors
  作者：Claus G. Bang、Jakob F. Jensen、Emil O’Hanlon Cohrt、Lasse B. Olsen、Saba G. Siyum、Kim T. Mortensen、Tine Skovgaard、Jens Berthelsen、Liang Yang、Michael Givskov、Katrine Qvortrup、Thomas E. Nielsen

  DOI：10.1021/acscombsci.7b00068

  日期：2017.10.9

  readily available and nonintegral hydroxylamine linkers for the routine solid-phase synthesis of hydroxamic acids. The developed protocols enable the efficient synthesis and release of a wide range of hydroxamic acids from various resins, relying on high control and flexibility with respect to reagents and synthetic processes. A trityl-based hydroxylamine linker was used to synthesize a library of peptide

  我们在此提出了广泛有用的，容易获得的和非整体的羟胺连接基，用于羟肟酸的常规固相合成。所开发的方案能够有效地从各种树脂合成和释放各种异羟肟酸，这取决于试剂和合成方法的高度控制和灵活性。基于三苯甲基的羟胺接头用于合成肽异羟肟酸的文库。使用基于化学发光的测定法检查了化合物对7种HDAC酶亚型的抑制作用。
• [EN] BENZIMIDAZOLECARBOXAMIDES AS INHIBITORS OF FAK<br/>[FR] BENZIMIDAZOLECARBOXAMIDES CONSTITUANT DES INHIBITEURS DE LA KINASE D'ADHÉRENCE FOCALE
  申请人：GLAXOSMITHKLINE LLC

  公开号：WO2010126922A1

  公开（公告）日：2010-11-04

  This invention relates to benzimadolecarboxamides of formula (I) which are inhibitors of focal adhesion kinase, and as such are useful for treating proliferative diseases.

  这项发明涉及式(I)的苯并咪唑羧酰胺，它们是黏附斑激酶的抑制剂，因此可用于治疗增殖性疾病。
• Methods and compositions for diagnostic and therapeutic targeting of COX-2
  申请人：Marnett J. Lawrence

  公开号：US20070292352A1

  公开（公告）日：2007-12-20

  The presently disclosed subject matter provides compositions that selectively bind cyclooxygenase-2 and comprise a therapeutic and/or diagnostic moiety. Also provided are methods for using the disclosed compositions for diagnosing (i.e., by imaging) a target cell and/or treating a disorder associated with a cyclooxygenase-2 biological activity.

  目前公开的主题提供了选择性结合环氧合酶-2并包含治疗和/或诊断基团的组合物。还提供了使用公开的组合物进行诊断（即通过成像）目标细胞和/或治疗与环氧合酶-2生物活性相关的疾病的方法。
• Metal-controlled structural variations of coordination architectures constructed from flexible 1H-benzimidazole-1-propionic acid
  作者：Zhong Zhang、Yan-Fang Feng、Qiu-Yu Wei、Kun Hu、Zi-Lu Chen、Fu-Pei Liang

  DOI：10.1039/c5ce01250c

  日期：——

  Five low-dimensional coordination polymers and a novel discrete dodecametallic cage have been obtained from appropriate transition metals in combination with a flexible bifunctional benzimidazole carboxylic acid.

  从合适的过渡金属与灵活的双功能苯并咪唑羧酸结合中获得了五种低维配位聚合物和一种新颖的离散十二金属笼。
• [EN] HETEREOCYCLIC AGENT AS CATALYTIC STABILIZING AGENT IN A HYDROFORMYLATION PROCESS<br/>[FR] AGENT HÉTÉROCYCLIQUE COMME AGENT DE STABILISATION CATALYTIQUE DANS UN PROCÉDÉ D'HYDROFORMYLATION
  申请人：DOW TECHNOLOGY INVESTMENTS LLC

  公开号：WO2014149915A1

  公开（公告）日：2014-09-25

  A heterocyclic nitrogen stabilizing agent is employed to reduce the rate of catalyst deactivation in a hydroformylation process.

  在氢甲酰化过程中，使用杂环氮稳定剂来降低催化剂失活的速率。