4,5,6,7-四氢-1H-苯并咪唑-5-甲酸 | 26751-24-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 4,5,6,7-四氢-1H-苯并咪唑-5-甲酸
• 英文名称: 4,5,6,7-Tetrahydro-1H-indazolcarbonsaeure
• 英文别名: 5-Carboxy-4,5,6,7-tetrahydrobenzimidazol；4,5,6,7-tetrahydro-1H-benzimidazole-5-carboxylic acid；4,5,6,7-tetrahydrobenzimidazole-5-carboxylic acid；4,5,6,7-tetrahydro-1(3)H-benzoimidazole-5-carboxylic acid
• CAS: 26751-24-6
• 化学式: C₈H₁₀N₂O₂
• 分子量: 166.18
• InChiKey: LQXRWFGXMQZLIV-UHFFFAOYSA-N

物化性质

• 沸点：
  498.3±45.0 °C(Predicted)
• 密度：
  1.384±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  66
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2933990090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4,5,6,7-Tetrahydro-1H-benzoimidazole-5-carboxylic 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: 4,5,6,7-Tetrahydro-1H-benzoimidazole-5-carboxylic acid
CAS number: 26751-24-6

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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: C8H10N2O2
Molecular weight: 166.2

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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：

  5-phenoxypentylamine 、 4,5,6,7-四氢-1H-苯并咪唑-5-甲酸 生成 4,5,6,7-Tetrahydro-1 H-benzimidazole-5-carboxylic acid (5-phenoxypentyl)-amide, Hydrochloride
  参考文献：
  名称：

  Imidazole compounds

  摘要：

  一种新型的咪唑杂环化合物类，包括它们的药物组合物以及在治疗和/或预防与组织胺H3受体相关的疾病和疾病的用途。更具体地说，这些化合物对于治疗和/或预防与组织胺H3受体相互作用有益的疾病和疾病是有用的。

  公开号：

  US20020058659A1

文献信息

• Imidazo heterocyclic compounds
  申请人：——

  公开号：US20010049385A1

  公开（公告）日：2001-12-06

  A novel class of imidazo heterocyclic compounds, pharmaceutical compositions comprising them and use thereof in the treatment and/or prevention of diseases and disorders related to the histamine H3 receptor. More particularly, the compounds are useful for the treatment and/or prevention of diseases and disorders in which an interaction with the histamine H3 receptor is beneficial.

  一种新型的咪唑杂环化合物类，包括它们的药物组合物以及它们在治疗和/或预防与组胺H3受体相关的疾病和紊乱中的应用。更具体地说，这些化合物对于治疗和/或预防需要与组胺H3受体相互作用有益的疾病和紊乱是有用的。
• Novel Process for Producing Ramosetron or Its Salt
  申请人：Inakoshi Masatoshi

  公开号：US20090069570A1

  公开（公告）日：2009-03-12

  [Problems] To provide a novel process for producing ramosetron or its salt that is useful as a pharmaceutical, especially as a therapeutic and/or preventive agent for digestive symptoms caused by administration of an anti-malignant tumor agent, diarrheal-type irritable bowel syndrome, diarrheal symptoms of irritable bowel syndrome, etc. [Means for Resolution] Ramosetron or its salt can be produced by reacting a compound of the formula (I): [wherein X is a halogen] or a salt thereof with 1-methyl-1H-indole in the presence of a Lewis acid selected from the group consisting of a lower alkylaluminum dihalide, a di-lower alkylaluminum halide, a tri-lower alkylaluminum and a lower alkylaluminum sesquihalide.

  [问题] 提供一种新的生产拉莫色隆或其盐的方法，该方法可作为制药用途，特别是作为治疗和/或预防由抗恶性肿瘤药物引起的消化症状，腹泻型肠易激综合症，肠易激综合症腹泻症状等的治疗和/或预防剂。 [解决方法] 在低级烷基铝二卤化物，低级烷基铝卤化物，三低级烷基铝和低级烷基铝半卤化物的Lewis酸存在下，将公式（I）化合物[其中X为卤素]或其盐与1-甲基-1H-吲哚反应，即可制备拉莫色隆或其盐。
• Process for producing indoline compounds and intermediates for the
  申请人：Tokyo Tanabe Company Limited

  公开号：US05936098A1

  公开（公告）日：1999-08-10

  This invention concerns a method for the production of a 3-arylindoline compound represented by the general formula ##STR1##

  这项发明涉及一种生产3-芳基吲哚啉化合物的方法，该化合物由下列通式表示：##STR1##
• 4,5,6,7-Tetrahydrobenzimidazole derivatives and their preparation
  申请人：YAMANOUCHI PHARMACEUTICAL CO. LTD.

  公开号：EP0376624A1

  公开（公告）日：1990-07-04

  4,5,6,7-Tetrahydrobenzimidazole derivatives (I) and salts thereof show 5-HT₃ antagonizing activity wherein R¹, R², R³ independently represent hydrogen atom, hydroxy group, a halogen atom, a lower alkyl group which may optionally be substituted with a halogen atom, a lower alkoxy group, a lower alkylthio group, an aralkyloxy group, an aryloxy group, a lower alkanoyl group, carboxy group, a lower alkoxycarbonyl group or nitro group; R⁴,R⁵ and R⁶ can each be a hydrogen atom or a lower alkyl group; and X is an oxygen atom or sulfur atom.

  4,5,6,7-四氢苯并咪唑衍生物 (I) 及其盐类具有 5-HT₃ 拮抗活性 其中 R¹、R²、R³ 独立地代表氢原子、羟基、卤素原子、可任选被卤素原子取代的低级烷基、低级烷氧基、低级烷硫基、芳氧基、芳烷氧基、低级烷酰基、羧基、低级烷氧基羰基或硝基；R⁴、R⁵ 和 R⁶ 可以各自为氢原子或低级烷基；且 X 是氧原子或硫原子。
• PROCESS FOR PRODUCING INDOLINE COMPOUNDS AND INTERMEDIATES FOR THE PRODUCTION OF THE SAME
  申请人：TOKYO TANABE COMPANY LIMITED

  公开号：EP0810214A1

  公开（公告）日：1997-12-03

  This invention concerns a method for the production of a 3-arylindoline compound represented by the general formula (wherein R1 represents an optionally substituted phenyl group or an aromatic heterocyclic group and R2 represents a hydrogen atom, a halogen atom, a lower alkyl group, a hydroxy group, a lower alkoxy group, a carbamoyl group, or a lower alkoxycarbonyl group) which is used for the production of a 1-acyl-3-arylindoline compound represented by the general formula (wherein R1 and R2 have the same meanings as defined above and R3 represents the following group) which is the 5-HT3 receptor antagonist, based on the fact that a 1-acyl-3-arylindole compound obtained by having a removable electron withdrawing group linked thereto by acylating the 1 position of a 3-arylindole compound with such an organic acid as carboxylic acid or sulfonic acid easily undergoes a catalytic reduction under neutral or acidic conditions and gives rise to a 1-acyl-3-arylindoline compound and that an optically active 1-acyl-3-arylindole compound obtained by the acylation with an organic acid such as optically active carboxylic acid or sulfonic acid produces an optically active 1-acyl-3-arylindoline compound with high selectivity by the reaction of a catalytic reduction.

  本发明涉及一种生产通式如下的 3-芳基吲哚啉化合物的方法 (其中 R1 代表任选取代的苯基或芳香杂环基团，R2 代表氢原子、卤素原子、低级烷基、羟基、低级烷氧基、氨基甲酰基或低级烷氧羰基）的方法，该方法用于生产由通式表示的 1-酰基-3-芳基吲哚啉化合物。 (其中 R1 和 R2 的含义与上述定义相同，R3 代表下列基团） 是 5-HT3 受体拮抗剂、通过用羧酸或磺酸等有机酸对 3-芳基吲哚化合物的 1 位进行酰化而得到的 1-酰基-3-芳基吲哚化合物，在中性或酸性条件下很容易发生催化还原反应，生成 1-酰基-3-芳基吲哚化合物。3-芳基吲哚化合物，而通过与有机酸（如具有光学活性的羧酸或磺酸）酰化得到的具有光学活性的 1-酰基-3-芳基吲哚化合物通过催化还原反应以高选择性生成具有光学活性的 1-酰基-3-芳基吲哚化合物。