4-(氯磺酰基)-3,5-二甲基-1H-吡咯-2-羧酸乙酯 | 368869-88-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 中文名称: 4-(氯磺酰基)-3,5-二甲基-1H-吡咯-2-羧酸乙酯
• 英文名称: 4-chlorosulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid ethyl ester
• 英文别名: ethyl 4-(chlorosulfonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate；ethyl 4-chlorosulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
• CAS: 368869-88-9
• 化学式: C₉H₁₂ClNO₄S
• mdl: MFCD03407326
• 分子量: 265.718
• InChiKey: IRBVAHDFENUACC-UHFFFAOYSA-N

物化性质

• 熔点：
  177-178°C
• 沸点：
  414.0±45.0 °C(Predicted)
• 密度：
  1.388±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.444
• 拓扑面积：
  84.6
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 安全说明：
  S26,S36/37/39,S45
• 危险类别码：
  R34
• 危险品运输编号：
  UN 3261
• 包装等级：
  III
• 危险类别：
  8
• 危险性防范说明：
  P260,P271,P280
• 危险性描述：
  H314
• 储存条件：
  室温

SDS

Name:	Ethyl 4-(chlorosulfonyl)-3 5-dimethyl-1h-pyrrole-2-carboxylate 97% Material Safety Data Sheet
Synonym:
CAS:	368869-88-9

Section 1 - Chemical Product MSDS Name:Ethyl 4-(chlorosulfonyl)-3 5-dimethyl-1h-pyrrole-2-carboxylate 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
368869-88-9	Ethyl 4-(chlorosulfonyl)-3,5-dimethyl-	97%	unlisted

Hazard Symbols: C
Risk Phrases: 34

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Causes burns.Moisture sensitive.
Potential Health Effects
Eye:
Causes eye burns.
Skin:
Causes skin burns.
Ingestion:
Causes gastrointestinal tract burns.
Inhalation:
Causes chemical burns to the respiratory tract.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately.
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Do not induce vomiting. Get medical aid immediately.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.
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 foam, dry chemical, or carbon dioxide.

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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:
Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Use only in a chemical fume hood.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Corrosives area. Store under nitrogen.

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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# 368869-88-9: 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: pink
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 177 - 178 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: C9H12ClNO4S
Molecular Weight: 265.72

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials, exposure to moist air or water.
Incompatibilities with Other Materials:
Strong oxidizing agents, bases.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, 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# 368869-88-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Ethyl 4-(chlorosulfonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate - 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
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.*
Hazard Class: 8
UN Number: 3261
Packing Group: III
IMO
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing Group: III
RID/ADR
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 34 Causes burns.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 368869-88-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 368869-88-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 368869-88-9 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-(氯磺酰基)-3,5-二甲基-1H-吡咯-2-羧酸乙酯 、 盐酸高吗啉 在 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 生成 3,5-dimethyl-4-([1,4]oxazepane-4-sulfonyl)-1H-pyrrole-2-carboxylic acid ethyl ester
  参考文献：
  名称：

  Pyrrole-derivatives as factor Xa inhibitors

  摘要：

  本发明涉及化合物的公式I和Ia，其中R0; R1; R2; R3; R4; R22，Q; V，G和M具有索赔中指示的含义。公式I和Ia的化合物是有价值的药理活性化合物。它们表现出强烈的抗血栓作用，并适用于治疗和预防心血管疾病，如血栓栓塞疾病或再狭窄。它们是血液凝固酶因子Xa（FXa）和/或因子VIIa（FVIIa）的可逆抑制剂，通常可用于存在因子Xa和/或因子VIIa不良活性或需要抑制因子Xa和/或因子VIIa的治疗或预防的情况。此外，本发明还涉及化合物I和Ia的制备方法，它们的用途，特别是作为药物中的活性成分，以及包含它们的药物制剂。

  公开号：

  EP1568698A1

文献信息

• [EN] NITROGEN RING CONTAINING COMPOUNDS FOR TREATMENT OF INFLAMMATORY DISORDERS<br/>[FR] COMPOSÉS CONTENANT UN CYCLE AZOTÉ POUR LE TRAITEMENT DE TROUBLES INFLAMMATOIRES
  申请人：WEINGARTEN M DAVID

  公开号：WO2012135669A1

  公开（公告）日：2012-10-04

  The invention provides compounds, pharmaceutical compositions and methods of treatment of inflammatory disorders including a compound of Formula I, or its pharmaceutically acceptable salt, ester, pharmaceutically acceptable derivative or prodrug wherein R1, R2, R3, R4, X, Y, W, Z and Q are as defined herein.

  这项发明提供了化合物、药物组合物和治疗炎症性疾病的方法，包括式I的化合物，或其药用可接受的盐、酯、药用可接受的衍生物或前药，其中R1、R2、R3、R4、X、Y、W、Z和Q如本文所定义。
• [EN] BENZIMIDAZOLE DERIVATIVES, COMPOSITIONS CONTAINING THEM, PREPARATION THEREOF AND USES THEREOF<br/>[FR] DERIVES DE BENZIMIDAZOLE, COMPOSITIONS LES CONTENANT, PREPARATION DE CES COMPOSITIONS ET UTILISATIONS CORRESPONDANTES
  申请人：ASTRAZENECA AB

  公开号：WO2005030761A1

  公开（公告）日：2005-04-07

  Compounds of Formula (I) or pharmaceutically acceptable salts thereof; wherein R1, R2, R3, R4, n and Ar are as defined in the specification as well as salts and pharmaceutical compositions including the compounds are prepared. They are useful in therapy, in particular in the management of pain.

  化合物的分子式（I）或其药用盐；其中R1、R2、R3、R4、n和Ar的定义如规范中所述，以及包括这些化合物的盐和药物组合物已经准备好。它们在治疗中很有用，特别是在疼痛管理方面。
• [EN] BENZIMIDAZOLE DERIVATIVES, COMPOSITIONS CONTAINING THEM, PREPARATION THEREOF AND USES THEREOF<br/>[FR] DERIVES DE BENZIMIDAZOLE, COMPOSITIONS CONTENANT CES DERIVES, PREPARATION ET UTILISATIONS
  申请人：ASTRAZENECA AB

  公开号：WO2005030762A1

  公开（公告）日：2005-04-07

  Compounds of Formula (I) or pharmaceutically acceptable salts thereof; wherein R1, R2, R3 and Ar are as defined in the specification as well as salts and pharmaceutical compositions including the compounds are prepared. They are useful in therapy, in particular in the management of pain.

  化合物的化学式（I）或其药用可接受的盐；其中R1、R2、R3和Ar的定义如规范中所述，以及包括这些化合物的盐和药用组合物已经制备。它们在治疗中有用，特别是在疼痛管理中。
• N-SULFONYL THIAZOLYLPIPERAZINE DERIVATIVES AND RELATED N-SULFONYL HETEROCYCLIC DERIVATIVES FOR THE TREATMENT OF NEURO DEGENERATIVE DISEASES
  申请人：GRIFFIOEN Gerard

  公开号：US20100197703A1

  公开（公告）日：2010-08-05

  This invention provides thiazolylpiperazine derivatives, and N-sulfonyl heterocyclic derivatives including phenyl- and benzyl-thiazolylpiperidine derivatives, and pharmaceutically acceptable salts thereof, which are useful active ingredients for administration in a method for the treatment of an α-synucleopathy such as Parkinson's disease, diffuse Lewy body disease, traumatic brain injury, amyotrophic lateral sclerosis, Niemann-Pick disease, Hallervorden-Spatz syndrome, Down syndrome, neuroaxonal dystrophy, multiple system atrophy and Alzheimer's disease. This invention also provides methods for making such derivatives, and pharmaceutical compositions including such derivatives together with pharmaceutically acceptable excipients.

  该发明提供了噻唑基哌嗪衍生物，以及包括苯基和苄基噻唑基哌啶衍生物的N-磺酰杂环衍生物，以及其药学上可接受的盐，这些是用于治疗α-突触核蛋白病的有效活性成分，如帕金森病、弥漫性小体病、创伤性脑损伤、肌萎缩侧索硬化症、尼曼-匹克病、哈勒沃登-施帕茨综合征、唐氏综合征、神经轴突萎缩、多系统萎缩和阿尔茨海默病的治疗方法。该发明还提供了制备这些衍生物的方法，以及包括这些衍生物和药学上可接受的辅料的药物组合物。
• Benzimidazole derivatives compositions containing them, preparation thereof and uses thereof
  申请人：Liu Ziping

  公开号：US20070072853A1

  公开（公告）日：2007-03-29

  Compounds of Formula (I) or pharmaceutically acceptable salts thereof; wherein R 1 , R 2 , R 3 , R 4 , n and Ar are as defined in the specification as well as salts and pharmaceutical compositions including the compounds are prepared. They are useful in therapy, in particular in the management of pain.

  本发明涉及公式（I）的化合物或其药学上可接受的盐；其中R1，R2，R3，R4，n和Ar如规范中所定义，以及制备包括这些化合物的盐和药物组合物。它们在治疗方面有用，特别是在疼痛管理方面。