1-甲基咪唑-4-磺酸胺 | 111124-90-4

• 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-甲基咪唑-4-磺酸胺
• 中文别名: 1-甲基-1H-咪唑-4-磺酰胺
• 英文名称: 1-methyl-1H-imidazole-4-sulfonamide
• 英文别名: 1-methylimidazole-4-sulfonamide；1-methyl-1H-imidazole-4-sulfonic acid amide；1-methyl-1H-imidazo-4-ylsulfonamide；1-methyl-imidazole-4-sulfonamide
• CAS: 111124-90-4
• 化学式: C₄H₇N₃O₂S
• mdl: MFCD02091382
• 分子量: 161.184
• InChiKey: QBJSSOBNVYDCDQ-UHFFFAOYSA-N

物化性质

• 熔点：
  222 °C
• 沸点：
  457.0±37.0 °C(Predicted)
• 密度：
  1.61±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -1.1
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  86.4
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2935009090

SDS

Name:	1-Methyl-1H-imidazole-4-sulfonamide 97% Material Safety Data Sheet
Synonym:
CAS:	111124-90-4

Section 1 - Chemical Product MSDS Name:1-Methyl-1H-imidazole-4-sulfonamide 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
111124-90-4	1-Methyl-1H-imidazole-4-sulfonamide	97%	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# 111124-90-4: 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: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 220 - 222 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: C4H7N3O2S
Molecular Weight: 161

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

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 111124-90-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-Methyl-1H-imidazole-4-sulfonamide - 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 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 111124-90-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 111124-90-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 111124-90-4 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-甲基咪唑-4-磺酸胺 在 3-azidosulfonyl-3H-imidazole-1-ium hydrogen sulfate 、 potassium carbonate 作用下， 以 水 、 异丙醇 为溶剂， 反应 48.0h， 以36%的产率得到1-methyl-1H-imidazole-4-sulfonyl azide
  参考文献：
  名称：

  使用咪唑-1-磺酰基叠氮化物盐通过重氮转移合成磺酰基叠氮化物：范围和15 N NMR标记实验

  摘要：

  咪唑-1-磺酰基叠氮化物硫酸氢盐被认为是由伯磺酰胺合成磺酰基叠氮化物的有效试剂。所描述的方法在实验上简单且产率高，并且不需要添加铜盐。此外，15 N NMR机理研究表明反应是通过重氮转移机理进行的。就冲击稳定性，成本和易于使用而言，咪唑-1-磺酰基叠氮化物硫酸氢盐与现有的重氮转移试剂相比具有明显的优势。

  DOI：

  10.1021/jo500553q
• 作为产物：
  描述：

  N-(4-methoxybenzyl)-1-methyl-1H-imidazole-4-sulfonamide 、 三氟乙酸 在 甲醇 作用下， 反应 1.0h， 以to get 150 mg of the desired sulfonamide的产率得到1-甲基咪唑-4-磺酸胺
  参考文献：
  名称：

  HETEROCYCLIC DERIVATIVES AND METHODS OF USE THEREOF

  摘要：

  本文描述了化学式(I)的化合物及其药学上可接受的盐。还描述了制备它们的过程，包含它们的制药组合物，以及它们作为药物治疗细菌感染的用途。

  公开号：

  US20100137313A1

文献信息

• Inhibitors of HCV replication
  申请人：Hudyma W. Thomas

  公开号：US20060046983A1

  公开（公告）日：2006-03-02

  Indole compounds of Formula I are described. The compounds have activity against hepatitis C virus (HCV) and are useful in treating those infected with HCV. Different forms and compositions comprising the compounds are also described as well as methods of preparing the compounds.

  化合物I的吲哚类化合物已被描述。这些化合物对丙型肝炎病毒（HCV）具有活性，并可用于治疗感染HCV的人。还描述了包含这些化合物的不同形式和组成，以及制备这些化合物的方法。
• [EN] METHOD FOR PREPARING SUBSTITUTED N-(3-AMINO-QUINOXALIN-2-YL)-SULFONAMIDES AND THEIR INTERMEDIATES N-(3-CHLORO-QUINOXALIN-2-YL)SULFONAMIDES<br/>[FR] PROCÉDÉ DE PRÉPARATION DE N-(3-AMINO-QUINOXALIN-2-YL)-SULFONAMIDES SUBSTITUÉS ET DE LEURS N-(3-CHLORO-QUINOXALIN-2-YL)SULFONAMIDES INTERMÉDIAIRES
  申请人：MERCK SERONO S A GENEVA

  公开号：WO2012052420A1

  公开（公告）日：2012-04-26

  The present invention provides a new synthesis for preparing N-(3-amino-quinoxalin-2-yl)-sulfonamides of general formulae (I) or (I') and intermediates sulfonamides of formula (II) or (II'):

  本发明提供了一种新的合成方法，用于制备一般式(I)或(I')的N-(3-氨基喹喔啉-2-基)-磺胺酰胺和一般式(II)或(II')的中间体磺胺酰胺：
• Design of Helicobacter pylori glutamate racemase inhibitors as selective antibacterial agents: A novel pro-drug approach to increase exposure
  作者：Gregory S. Basarab、Pamela J. Hill、Abdullah Rastagar、Peter J.H. Webborn

  DOI：10.1016/j.bmcl.2008.06.092

  日期：2008.8

  High-throughput screening uncovered a pyrazolopyrimidinedione hit as a selective, low micromolar inhibitor of Helicobacter pylori glutamate racemase (MurI). Variation of the substituents around the scaffold led to low nanomolar inhibitors and improved antibacterial activity. The challenge in this program was to translate excellent enzyme inhibition into potent antibacterial activity and pharmacokinetics

  高通量筛选发现，吡唑并嘧啶二酮是幽门螺杆菌谷氨酸消旋酶（MurI）的一种选择性，低微摩尔抑制剂。支架周围取代基的变化导致低纳摩尔抑制剂并提高了抗菌活性。该程序面临的挑战是将出色的酶抑制作用转化为适用于口服治疗的有效抗菌活性和药代动力学。针对小鼠的MurI抑制，针对幽门螺杆菌的活性，微粒体稳定性和药代动力学对化合物进行了分析。模拟合成和生物学测试的反复循环导致了具有针对低MIC（2 microg / ml）和良好的微粒体稳定性而优化的取代基的化合物。为了获得高生物利用度，
• Compounds for the Treatment of Hepatitis C
  申请人：Hewawasam Piyasena

  公开号：US20090130057A1

  公开（公告）日：2009-05-21

  The invention encompasses compounds of formula I as well as compositions and methods of using the compounds. The compounds have activity against hepatitis C virus (HCV) and are useful in treating those infected with HCV.

  这项发明涵盖了公式I的化合物，以及使用这些化合物的组合物和方法。这些化合物对丙型肝炎病毒（HCV）具有活性，并可用于治疗感染HCV的人。
• Pyrazolo[3,4-d]pyrimidines inhibiting h. pylori infections
  申请人：——

  公开号：US20040254183A1

  公开（公告）日：2004-12-16

  Compounds having the general formula 1 and pharmaceutical compositions containing them, and their use in the treatment or prophylaxis of H. pylori infection.

  具有通式1的化合物以及含有它们的药物组合物，以及它们在治疗或预防H. pylori感染中的应用。