1-苄基-2-(甲基磺酰基)-1H-咪唑-5-羧酸 | 403479-30-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 1-苄基-2-(甲基磺酰基)-1H-咪唑-5-羧酸
• 英文名称: 1-benzyl-2-(methylsulfanyl)imidazole-5-carboxylic acid
• 英文别名: 1-benzyl-2-methylsulfanylimidazole-5-carboxylic acid；1-Benzyl-2-(methylsulfanyl)-1H-imidazole-5-carboxylic acid；3-benzyl-2-methylsulfanylimidazole-4-carboxylic acid
• CAS: 403479-30-1
• 化学式: C₁₂H₁₂N₂O₂S
• mdl: MFCD04974044
• 分子量: 248.305
• InChiKey: IZYNFRZAKQERPQ-UHFFFAOYSA-N

物化性质

• 熔点：
  178 °C

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  17
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.166
• 拓扑面积：
  80.4
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S36,S37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2933290090

SDS

Name:	1-Benzyl-2-(methylsulfanyl)-1H-imidazole-5-carboxylic acid Material Safety Data Sheet
Synonym:
CAS:	403479-30-1

Section 1 - Chemical Product MSDS Name:1-Benzyl-2-(methylsulfanyl)-1H-imidazole-5-carboxylic acid Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
403479-30-1	1-Benzyl-2-(methylsulfanyl)-1H-imidazo		unlisted

Hazard Symbols: XI
Risk Phrases: 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes 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. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
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:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 403479-30-1: 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: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
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: C12H12N2O2S
Molecular Weight: 248.3

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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:
Carbon monoxide, oxides of nitrogen, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 403479-30-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-Benzyl-2-(methylsulfanyl)-1H-imidazole-5-carboxylic 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: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 36 Wear suitable protective clothing.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 403479-30-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 403479-30-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 403479-30-1 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：

  1-苄基-2-(甲基磺酰基)-1H-咪唑-5-羧酸 在 硫酸 、 一水合肼 作用下， 以 乙醇 为溶剂， 反应 0.5h， 生成 N-[(3-benzyl-2-methylsulfanylimidazole-4-carbonyl)amino]formamide
  参考文献：
  名称：

  取代的2-（2-烷硫基-1-苄基-5-咪唑基）-1,3,4-恶二唑的合成

  摘要：

  从容易得到的苄胺盐酸盐开始，制备了一系列2-（2-烷硫基-1-苄基-5亚胺基-唑基）-1,3,4-恶二唑。

  DOI：

  10.1002/jhet.5570390434
• 作为产物：
  描述：

  1-苄基-2-甲基磺酰-咪唑-5-甲醛 在 sodium hydroxide 、 silver nitrate 作用下， 反应 0.25h， 以90%的产率得到1-苄基-2-(甲基磺酰基)-1H-咪唑-5-羧酸
  参考文献：
  名称：

  新型N-取代的咪唑羧酸酰肼作为单胺氧化酶抑制剂的合成。

  摘要：

  合成了新型的2-烷基硫烷基-1-苄基-5-咪唑羧酸酰肼（15a，b）作为异咔唑的类似物，这是一种已知的非选择性不可逆单胺氧化酶抑制剂，并测试了其单胺氧化酶A和B的抑制活性。在高达100 microM的高浓度下，这两种化合物均未显示出对MAO B活性的任何抑制作用。与任何一种化合物长时间孵育后，MAO A活性仅在这种高浓度下才被缓慢抑制。这表明观察到的抑制作用不是很特异性。

  DOI：

  10.1016/j.farmac.2004.12.007

文献信息

• Syntheses of substituted 2-(2-alkylthio-1-benzyl-5-imidazolyl)-1,3,4-oxadiazoles
  作者：F. Hadizadeh、F. I. Tafti

  DOI：10.1002/jhet.5570390434

  日期：2002.7

  Starting from the readily available benzylamine hydrochloride a series of 2-(2-alkylthio-1-benzyl-5imida-zolyl)-1,3,4-oxadiazoles were prepared.

  从容易得到的苄胺盐酸盐开始，制备了一系列2-（2-烷硫基-1-苄基-5亚胺基-唑基）-1,3,4-恶二唑。
• Synthesis of Novel N-Substituted Imidazolecarboxylic Acid Hydrazides as Monoamine Oxidase Inhibitors
  作者：Farzin Hadizadeh、Razieh Ghodsi

  DOI：10.1016/j.farmac.2004.12.007

  日期：2005.3

  Novel 2-alkylsulfanyl-1-benzyl-5-imidazolecarboxylic acid hydrazides (15a,b) were synthesized as analogues of isocarboxazide, which is a known nonselective irreversible monoamine oxidase inhibitor and tested for monoamine oxidase A and B inhibitory activity. Neither of the compounds showed any inhibition of MAO B activity up to a high concentration of 100 microM. An MAO A activity was only slowly inhibited

  合成了新型的2-烷基硫烷基-1-苄基-5-咪唑羧酸酰肼（15a，b）作为异咔唑的类似物，这是一种已知的非选择性不可逆单胺氧化酶抑制剂，并测试了其单胺氧化酶A和B的抑制活性。在高达100 microM的高浓度下，这两种化合物均未显示出对MAO B活性的任何抑制作用。与任何一种化合物长时间孵育后，MAO A活性仅在这种高浓度下才被缓慢抑制。这表明观察到的抑制作用不是很特异性。