5-氯-1,3-二甲基-1H-吡唑-4-磺酰氯 | 88398-93-0

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 芳基卤化物
• 中文名称: 5-氯-1,3-二甲基-1H-吡唑-4-磺酰氯
• 中文别名: 5-氯-1,3-二甲基-1氢-吡唑-4-磺酰氯
• 英文名称: 5-chloro-1,3-dimethyl-1H-pyrazole-4-sulfonyl chloride
• 英文别名: 5-chloro-1,3-dimethyl-1H-pyrazole-4-sulphonyl chloride；5-chloro-1,3-dimethylpyrazole-4-sulfonyl chloride
• CAS: 88398-93-0
• 化学式: C₅H₆Cl₂N₂O₂S
• mdl: MFCD00052536
• 分子量: 229.087
• InChiKey: HWGVUNSKAPCFNF-UHFFFAOYSA-N

物化性质

• 熔点：
  35 °C
• 沸点：
  60 °C

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  60.3
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  C
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2933199090

SDS

Name:	5-Chloro-1 3-dimethyl-1H-pyrazole-4-sulfonyl chloride 97% Material Safety Data Sheet
Synonym:
CAS:	88398-93-0

Section 1 - Chemical Product MSDS Name:5-Chloro-1 3-dimethyl-1H-pyrazole-4-sulfonyl chloride 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
88398-93-0	5-Chloro-1,3-dimethyl-1H-pyrazole-4-su	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# 88398-93-0: 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: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 105 deg C @1mmHg
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: C5H6Cl2N2O2S
Molecular Weight: 229

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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# 88398-93-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
5-Chloro-1,3-dimethyl-1H-pyrazole-4-sulfonyl chloride - 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# 88398-93-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 88398-93-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 88398-93-0 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：

  5-氯-1,3-二甲基-1H-吡唑-4-磺酰氯 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 potassium phosphate 、 三乙胺 作用下， 以 四氢呋喃 、 二氯甲烷 、 水 为溶剂， 反应 28.17h， 生成 5-chloro-N-[4-(1,4-dimethyl-1H-pyrazol-5-yl)benzyl]-1,3-dimethyl-1H-pyrazole-4-sulfonamide
  参考文献：
  名称：

  盐皮质激素受体拮抗剂的基于结构的药物设计，以探索氧类固醇受体的选择性。

  摘要：

  盐皮质激素受体（MR）是一种核激素受体，参与体液和电解质稳态的调节。在这项研究中，我们探索了一系列非甾体MR拮抗剂的选择性触发因素，以提高对氧甾类受体家族其他成员的选择性。在高通量筛选（HTS）活动中鉴定了联芳基磺酰胺化合物。该化合物与MR结合，pKi = 6.6，但对糖皮质激素受体（GR）和孕激素受体（PR）的选择性较差。在MR与HTS命中相结合的X射线晶体学分析之后，设计了一个化合物库，该化合物库探索了诱导拟合假设，该假设要求Met852侧链的运动。获得了比PR高11到79倍，比GR高23到234倍的MR选择性。给定U形结合构象，探索了大环化，产生了与pKi = 7.3的MR结合的大环。确定了两个蛋白质配体X射线结构，证实了所设计化合物的假设结合模式。

  DOI：

  10.1002/cmdc.201600529
• 作为产物：
  描述：

  5-氯-1,3-二甲基-1H-吡唑 、 氯磺酸 以60%的产率得到
  参考文献：
  名称：

  DEANE C. C., J. CHEM. RES. SYNOP.,(1986) N 10, 388-389

  摘要：

  DOI：
• 作为试剂：
  描述：

  resin-bound 2-Amino-4,7-dihydro-5H-thieno[2,3-c]pyridine-3,6-dicarboxylic acid 6-tert-butyl ester 在 烟酰氯 、 丙酰氯 、 N,N-二异丙基乙胺 、 异丁酰氯 、 4-正丁氧基苯甲酰氯 、 7-甲氧基苯并呋喃-2-甲酸 、 4-氟苯磺酰氯 、 4-乙酰基苯磺酰氯 、 1-萘磺酰氯 、 5-氯-2-甲氧基苯磺酰氯 、 对乙酰氨基苯甲酸 、 1-羟基苯并三唑 、 5-氯-1,3-二甲基-1H-吡唑-4-磺酰氯 、 N,N'-二异丙基碳二亚胺 、 2,4-二氟苯甲酸 作用下， 以 二氯甲烷 、 三氟乙酸 、 四氢呋喃 、 N,N-di-isopropylcarbodiimide 为溶剂， 反应 96.5h， 生成 6-(4-Fluoro-benzenesulfonyl)-2-isobutyrylamino-4,5,6,7-tetrahydro-thieno[2,3-c]pyridine-3-carboxylic acid 、 6-(4-Acetylamino-benzoyl)-2-isobutyrylamino-4,5,6,7-tetrahydro-thieno[2,3-c]pyridine-3-carboxylic acid
  参考文献：
  名称：

  Bicyclic thiophene derivatives and combinatorial libraries thereof

  摘要：

  本发明涉及以下式子的新型双环硫吡啶衍生物化合物：1其中R1至R2、X和n具有本文所提供的含义。本发明还涉及包含两个或更多这样的化合物的组合式库，以及制备双环硫吡啶衍生物化合物的方法。

  公开号：

  US20030232994A1

文献信息

• Compounds and uses thereof for decreasing activity of hormone-sensitive lipase
  申请人：——

  公开号：US20030166644A1

  公开（公告）日：2003-09-04

  Use of compounds to inhibit hormone-sensitive lipase, pharmaceutical compositions comprising the compounds, methods of treatment employing these compounds and compositions, and novel compounds. The present compounds are inhibitors of hormone-sensitive lipase and may be useful in the treatment and/or prevention of medical disorders where a decreased activity of hormone-sensitive lipase is desirable.

  使用化合物抑制激素敏感性脂肪酶，包括这些化合物的药物组合物，使用这些化合物和组合物的治疗方法，以及新化合物。目前的化合物是激素敏感性脂肪酶的抑制剂，可能在治疗和/或预防需要降低激素敏感性脂肪酶活性的医学疾病中有用。
• Sulfonamides having antiangiogenic and anticancer activity
  申请人：——

  公开号：US20040157836A1

  公开（公告）日：2004-08-12

  Compounds having methionine aminopeptidase-2 inhibitory (MetAP2) are described. Also described are pharmaceutical compositions comprising the compounds, methods of treatment using the compounds, methods of inhibiting angiogenesis, and methods of treating cancer.

  描述了具有蛋氨酸氨基肽酶-2抑制剂（MetAP2）的化合物。还描述了包括这些化合物的药物组合物、使用这些化合物的治疗方法、抑制血管生成的方法以及治疗癌症的方法。
• Azabicyclooctane derivatives useful in the treatment of cardiac arrhythmias
  申请人：——

  公开号：US20020137766A1

  公开（公告）日：2002-09-26

  There is provided compounds of formula (I), wherein R 1 , R 2 , R 3 and R a to R h have meanings given in the description, which are useful in the prophylaxis and in the treatment of arrhythmias, in particular atrial and ventricular arrhythmias, a process for the preparation of compounds of formula (I), and intermediate compounds.

  提供了一种通式(I)的化合物，其中R1、R2、R3以及Ra至Rh具有说明书中给出的含义，这些化合物在预防和治疗心律失常，特别是房性和室性心律失常方面具有用途；还提供了一种制备通式(I)化合物的方法以及中间体化合物。
• [EN] SULFONAMIDE SUBSTITUTED XANTHINE DERIVATIVES FOR USE AS PEPCK INHIBITORS<br/>[FR] DERIVES DE XANTHINE SUBSTITUES PAR DES SULFONAMIDES ET UTILES COMME INHIBITEURS DE PEPCK
  申请人：HOFFMANN LA ROCHE

  公开号：WO2004074288A1

  公开（公告）日：2004-09-02

  The present invention is concerned with sulfonamide substituted xanthine derivatives of formula (I) or a pharmaceutically acceptable salts or prodrugs thereof, wherein R1, R2 and R3 are as defined in the specification. Compounds of formula (I) and pharmaceutically acceptable salts or prodrugs thereof show activity as modulators of gluconeogenesis.

  本发明涉及式(I)的磺酰胺取代的黄嘌呤衍生物或其药用可接受的盐或前药，其中R1、R2和R3如说明书中所定义。式(I)的化合物及其药用可接受的盐或前药作为糖异生调节剂显示出活性。
• Novel 4-phenylpiperidines for the treatment of pruritic dermatoses
  申请人：——

  公开号：US20030078282A1

  公开（公告）日：2003-04-24

  Novel compounds having general formula (I), and pharmaceutically and veterinarily acceptable salts thereof wherein R 1, R 2, R 3, W, Y 1, Y 2, X, n and y are as defined above and processes for their preparation and intermediate compounds prepared therein. The novel compounds are useful for having utility in the treatment. of pruritic dermatoses including allergic dermatitis and atopy in animals and humans

  具有通用公式(I)的新化合物，以及药物和兽药可接受的盐，其中R 1、R 2、R 3、W、Y 1、Y 2、X、n和y如上所述定义，以及它们的制备过程和其中制备的中间化合物。这些新化合物在治疗包括动物和人类的瘙痒性皮肤病，包括过敏性皮炎和异位症方面具有用途。