4-苯并咪唑-1-甲基-苯甲酸 | 139742-50-0

• 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: 4-苯并咪唑-1-甲基-苯甲酸
• 中文别名: 4-(1H-苯并咪唑-1-甲基)苯甲酸
• 英文名称: 4-((1H-benzo[d]imidazol-1-yl)methyl)benzoic acid
• 英文别名: 4-(benzimidazol-1-ylmethyl)-benzoic acid；4-benzoimidazol-1-yl-methyl benzoic acid；4-benzoimidazol-1-ylmethylbenzoic acid；4-[(1H-Benzimidazol-1-yl)methyl]benzoic acid；4-(1H-benzimidazol-1-ylmethyl)benzoic acid；4-(benzimidazol-1-ylmethyl)benzoic acid
• CAS: 139742-50-0
• 化学式: C₁₅H₁₂N₂O₂
• mdl: MFCD02180372
• 分子量: 252.272
• InChiKey: KLIANJXCGMBICV-UHFFFAOYSA-N

物化性质

• 熔点：
  263-265°C

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  19
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.066
• 拓扑面积：
  55.1
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26
• 危险类别码：
  R36/37/38
• 海关编码：
  2933990090

SDS

Name:	4-(1H-Benzimidazol-1-ylmethyl)benzoic acid 97% Material Safety Data Sheet
Synonym:
CAS:	139742-50-0

Section 1 - Chemical Product MSDS Name:4-(1H-Benzimidazol-1-ylmethyl)benzoic acid 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
139742-50-0	4-(1H-Benzimidazol-1-ylmethyl)benzoic	97%	unlisted

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately.
Notes to Physician:
Treat symptomatically and supportively.

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Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 139742-50-0: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 263 - 265 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C15H12N2O2
Molecular Weight: 252

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 139742-50-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-(1H-Benzimidazol-1-ylmethyl)benzoic acid - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
No information available.
IMO
No information available.
RID/ADR
No information available.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 139742-50-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 139742-50-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 139742-50-0 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  4-苯并咪唑-1-甲基-苯甲酸 生成 (2R,3'R)-1'-[4-(1H-Benzimidazol-1-ylmethyl)benzoyl]-2-methyl-1,3'-bipyrrolidine Hydrochloride
  参考文献：
  名称：

  N-substituted-azacyclylamines as histamine-3 antagonists

  摘要：

  本发明提供了一种I式化合物及其用于治疗与或受到组胺-3受体相关的中枢神经系统疾病的用途。

  公开号：

  US20070219240A1
• 作为产物：
  描述：

  4-溴甲基苯甲酸甲酯 在 potassium carbonate 、 lithium hydroxide 作用下， 以 二甲基亚砜 为溶剂， 反应 90.0h， 生成 4-苯并咪唑-1-甲基-苯甲酸
  参考文献：
  名称：

  Pyrrolidin-3-yl-N-methylbenzamides as potent histamine 3 receptor antagonists

  摘要：

  On the basis of the previously reported benzimidazole 1,3'-bipyrrolidine benzamides (1), a series of related pyrrolidin-3-yl-N-methylbenzamides were synthesized and evaluated as H(3) receptor antagonists. In particular, compound 32 exhibits potent H(3) receptor binding affinity, improved pharmaceutical properties and a favorable in vivo profile. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.07.061

文献信息

• Aromatic amine derivative and use thereof
  申请人：Taniguchi Takahiko

  公开号：US20090325956A1

  公开（公告）日：2009-12-31

  The present invention provides a novel SCD inhibitor. An SCD inhibitor containing a compound represented by the formula [I] wherein ring A is an optionally substituted aromatic ring, ring B is an optionally substituted ring, ring C is an optionally substituted aromatic ring, R is a hydrogen atom, an optionally substituted hydrocarbon group or an optionally substituted heterocyclic group, and X is a spacer having 1 to 5 atoms in the main chain, or a salt thereof, or a prodrug thereof.

  本发明提供了一种新型SCD抑制剂。一种包含由下式[I]表示的化合物的SCD抑制剂 其中环A是可选择取代的芳香环，环B是可选择取代的环，环C是可选择取代的芳香环，R是氢原子，可选择取代的碳氢基团或可选择取代的杂环基团，X是具有主链中1到5个原子的间隔物，或其盐，或其前药。
• Substituted N-aryl heterocycles, process for their preparation and their use as medicaments
  申请人：Aventis Pharma Deutschland GmbH

  公开号：US20040220191A1

  公开（公告）日：2004-11-04

  The invention relates to substituted N-aryl heterocycles and to the physiologically tolerated salts and physiologically functional derivatives thereof. Compounds of the formula I 1 in which the radicals have the stated meanings, the N-oxides and the physiologically tolerated salts thereof and process for the preparation thereof are described. The compounds are suitable for example as anorectic agents.

  这项发明涉及取代N-芳基杂环化合物及其生理耐受盐和生理功能衍生物。式I的化合物 1 其中基团具有所述含义，其N-氧化物及其生理耐受盐以及其制备方法被描述。这些化合物例如适用作为厌食剂。
• AMINOALKYLAZOLE DERIVATIVES AS HISTAMINE-3 ANTAGONISTS
  申请人：Gross Jonathan Laird

  公开号：US20090023707A1

  公开（公告）日：2009-01-22

  The present invention provides a compound of formula I: and the use thereof for the treatment of a central nervous system disorder related to or affected by the histamine-3 receptor.

  本发明提供了一种化合物，其化学式为I，并且提供了其用于治疗与组胺-3受体相关或受其影响的中枢神经系统疾病的用途。
• Histone deacetylase inhibitors
  申请人：Bressi C. Jerome

  公开号：US20060205941A1

  公开（公告）日：2006-09-14

  Compounds, pharmaceutical compositions, kits and methods are provided for use with histone deacetylases (HDACs) that comprise a compound of the formulae: wherein the variables are as defined herein.

  提供了用于与组蛋白去乙酰化酶（HDACs）一起使用的化合物、药物组合物、试剂盒和方法，其包括以下式子的化合物：其中变量如本文所定义。
• Methylene-linked bis-phenylbenzimidazoles – a new scaffold to target telomeric DNA/RNA hybrid duplex
  作者：M. K. Islam、P. J. M. Jackson、D. E. Thurston、K. M. Rahman

  DOI：10.1039/c7ob02709e

  日期：——

  les intercalators that stabilize telomeric DNA/RNA hybrid (tDRH) structures by up to 7.2 °C at a 1 μM ligand concentration while having negligible affinity for DNA/DNA duplexes, although with a low affinity for quadruplex DNA. We have used molecular modelling studies to rationalize this selectivity, concluding that the methylene spacer between the terminal benzimidazole and phenylene moieties plays

  我们报告了一系列新颖的亚甲基连接的双苯基苯并咪唑嵌入剂，它们可在1μM配体浓度下将端粒DNA / RNA杂种（tDRH）结构稳定到7.2°C，同时对DNA / DNA双链体的亲和力可忽略不计，尽管其亲和力低对四链DNA的亲和力。我们已经使用分子模型研究合理化了这种选择性，认为末端苯并咪唑和亚苯基之间的亚甲基间隔基在促进双嵌入过程中起着关键作用。该支架可用于开发化学工具或新疗法以选择性靶向端粒DNA / RNA双链体而不会影响正常基因组DNA。