1,3,5-三甲基-1H-吡唑-4-磺酰氯 | 59340-27-1

• 物质功能分类: 化学试剂 - 有机试剂 - 磺酰卤化物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 1,3,5-三甲基-1H-吡唑-4-磺酰氯
• 英文名称: 1,3,5-trimethyl-1H-pyrazole-4-sulfonyl chloride
• 英文别名: 1,3,5-trimethyl-1H-pyrazole-4-sulfonic acid chloride；1,3,5-trimethylpyrazole-4-sulfonyl chloride
• CAS: 59340-27-1
• 化学式: C₆H₉ClN₂O₂S
• mdl: MFCD02180944
• 分子量: 208.669
• InChiKey: QLSAMUCENQZGHN-UHFFFAOYSA-N

物化性质

• 熔点：
  39 °C
• 沸点：
  312.4±42.0 °C(Predicted)
• 密度：
  1.45±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 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：
  Xi
• 危险类别码：
  R34
• 危险品运输编号：
  UN 3261
• 海关编码：
  2933199090
• 安全说明：
  S26,S36/37/39,S45
• 包装等级：
  III
• 危险类别：
  8
• 危险性防范说明：
  P280,P305+P351+P338,P310
• 危险性描述：
  H314
• 储存条件：
  存储条件为2-8°C，并需保存在惰性气体环境中。

SDS

Name:	1 3 5-Trimethyl-1H-pyrazole-4-sulfonyl chloride 97% Material Safety Data Sheet
Synonym:
CAS:	59340-27-1

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

---

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
59340-27-1	1,3,5-Trimethyl-1H-pyrazole-4-sulfonyl	97%	unlisted

Hazard Symbols: C
Risk Phrases: 34

---

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Causes burns.Moisture sensitive.Air 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.

---

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.

---

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.

---

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.

---

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 an inert atmosphere.

---

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# 59340-27-1: 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.

---

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: off-white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 37 - 40 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: C6H9ClN2O2S
Molecular Weight: 209

---

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials, moisture, exposure to air, contact with water.
Incompatibilities with Other Materials:
Strong oxidizing agents, alcohols, amines.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide, acrid smoke and fumes, ammonia.
Hazardous Polymerization: Has not been reported

---

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 59340-27-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1,3,5-Trimethyl-1H-pyrazole-4-sulfonyl chloride - Not listed by ACGIH, IARC, or NTP.

---

Section 12 - ECOLOGICAL INFORMATION

---

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

---

Section 14 - TRANSPORT INFORMATION

IATA
Shipping Name: CORROSIVE SOLID, N.O.S.*
Hazard Class: 8
UN Number: 1759
Packing Group: III
IMO
Shipping Name: CORROSIVE SOLID, N.O.S.
Hazard Class: 8
UN Number: 1759
Packing Group: III
RID/ADR
Shipping Name: CORROSIVE SOLID, N.O.S.
Hazard Class: 8
UN Number: 1759
Packing group: III

---

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# 59340-27-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 59340-27-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 59340-27-1 is not listed on the TSCA inventory.
It is for research and development use only.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  1,3,5-三甲基-1H-吡唑-4-磺酰氯 在 氨 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 作用下， 以 甲醇 为溶剂， 反应 0.41h， 生成 1,3,5-三甲基-1H-吡唑-4-磺酰胺
  参考文献：
  名称：

  [EN] MODULATOR OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR, PHARMACEUTICAL COMPOSITIONS, METHODS OF TREATMENT, AND PROCESS FOR MAKING THE MODULATOR
  [FR] MODULATEUR DE RÉGULATEUR DE CONDUCTANCE TRANSMEMBRANAIRE DE FIBROSE KYSTIQUE, COMPOSITIONS PHARMACEUTIQUES, PROCÉDÉS DE TRAITEMENT ET PROCÉDÉ DE FABRICATION DU MODULATEUR

  摘要：

  公式（I）的化合物及其药用盐，任何上述化合物的氘代衍生物，以及任何上述化合物的代谢物已被披露。还披露了包含这些化合物的药物组合物，使用这些药物组合物治疗囊性纤维化的方法，以及制备这些药物组合物的方法。还披露了化合物1及其盐和溶剂结晶形式。

  公开号：

  WO2018107100A1
• 作为产物：
  描述：

  乙酰丙酮 在 氯磺酸 、 甲基肼硫酸盐 、 三乙胺 作用下， 以 乙醇 、 氯仿 为溶剂， 反应 24.0h， 生成 1,3,5-三甲基-1H-吡唑-4-磺酰氯
  参考文献：
  名称：

  具有新型吡唑-4-磺酰肼支架的潜在琥珀酸脱氢酶抑制剂：分子设计、抗真菌评价和作用机制

  摘要：

  为了开发具有靶向琥珀酸脱氢酶（SDH）的独特分子支架的新型抗真菌剂，首先设计、合成了24 N'-苯基-1 H-吡唑-4-磺酰肼衍生物，并通过1 H NMR、13 C NMR 验证，高分辨率质谱（HRMS）和单晶X射线衍射分析。生物测定结果表明，目标化合物对四种供试植物病原真菌立枯丝核菌（R. solani）、灰葡萄孢、禾谷镰刀菌和黑链格孢具有高效、广谱的抗真菌活性。引人注目的是，复合B6被评估为抗立枯丝核菌的选择性抑制剂，其体外EC 50值 (0.23 μg/mL) 与 thifluzamide (0.20 μg/mL) 相似。相同条件下，200 μg/mL的化合物B6（75.76%）对立枯丝核菌的体内预防效果与thifluzamide（84.31%）大致相当。形态学观察探索表明，化合物B6能强烈破坏菌丝体形态，明显增加细胞膜的通透性，并显着增加线粒体数量。化合物B6还通过 IC 显着抑制

  DOI：

  10.1021/acs.jafc.3c00126

文献信息

• Novel lapachone compounds and methods of use thereof
  申请人：Ashwell Mark A.

  公开号：US20090105166A1

  公开（公告）日：2009-04-23

  The present invention provides novel tricyclic spiro-oxathiine naphthoquinone derivatives, a synthetic method for making the derivatives, and the use of the derivatives to induce cell death and/or to inhibit proliferation of cancer or precancerous cells. The naphthoquinone derivatives of the present invention are related to the compound known as β-lapachone (3,4-dihydro-2,2-dimethyl-2H-naphtho(1,2-b)pyran-5,6-dione).

  本发明提供了一种新型的三环螺-氧杂硫杂萘醌衍生物，一种制造该衍生物的方法，以及利用该衍生物诱导细胞死亡和/或抑制癌症或前癌细胞增殖的应用。本发明的萘醌衍生物与被称为β-拉帕醇（3,4-二氢-2,2-二甲基-2H-萘(1,2-b)吡喃-5,6-二酮）的化合物有关。
• [EN] AZACYCLIC SPIRODERIVATIVES AS HSL INHIBITORS<br/>[FR] SPIRODÉRIVÉS AZACYCLIQUES EN TANT QU'INHIBITEURS DE LA HSL
  申请人：HOFFMANN LA ROCHE

  公开号：WO2010130665A1

  公开（公告）日：2010-11-18

  Compounds of formula (I) as well as pharmaceutically acceptable salts thereof can be used in the form of pharmaceutical compositions, wherein n, m, A, R1 and R2 have the significance given in claim 1. The compounds are useful as HSL inhibitors for the treatment of diabetes dyslipidemia, atherosclerosis and obesity.

  式（I）的化合物及其药学上可接受的盐可以用作药物组合物的形式，其中n、m、A、R1和R2具有权利要求1中给出的含义。这些化合物可用作HSL抑制剂，用于治疗糖尿病脂质代谢紊乱、动脉粥样硬化和肥胖症。
• [EN] 1- (2H-PYRAZOL -3-YL) -3YL) {4-`1- (BENZOYL) -PIPERIDIN-4-YLMETHYL!-PHENYL}-UREA DERIVATIVES AND RELATED COMPOUNDS AS INHBITORS OF P38 KINASE AND/OR TNF INHIBITORS FOR THE TREATMENT OF IMFLAMMATIONS<br/>[FR] DERIVES DE 1-(2H-PYRAZOL-3-YL)-3-{4-`1-(BENZOYL)-PIPERIDIN-4-YLMETHYL!-PHENYL}-UREE ET COMPOSES ASSOCIES UTILISES COMME INHIBITEURS DE LA KINASE P38 ET/OU COMME INHIBITEURS DU FACTEUR DE NECROSE TUMORALE (TNF) DANS LE TRAITEMENT DES INFLAMMATIONS
  申请人：AVENTIS PHARMA INC

  公开号：WO2004100946A1

  公开（公告）日：2004-11-25

  The present invention provides compounds of Formula (I) Wherein ( ) is an optional ethylene bridge; R1 is alkyl, cycloalkyl, aryl or aryl substituted with one or more substituents selected from alkyl, alkoxy and amino, or R1 is pyridyl or pyridyl substituted with one or more substituents selected from alkyl, alkoxy and amino; R2 is optionally substituted alkyl, alkoxyalkyl, optionally substituted cycloalkylalkyl, arylalkyl, or R2 is arylalkyl substituted with one or more substituents selected from alkyl, alkoxy; X is -C(O)-, -C(O)-CH2-, -S(O)2-, or NH-C(O)- ; and A is optionally substituted alkyl or other substituents as defined in claim 1. Pharmaceutical compositions comprising such compounds, their preparation, and their pharmaceutical use in the treatment of disease states capable of being modulated by the inhibition of p38 kinase and/or tumor necrosis factor (TNF), such as asthma or joint inflammation.

  本发明提供了Formula (I)的化合物，其中( )是可选的乙烯桥；R1是烷基、环烷基、芳基或芳基，其上取代基可为烷基、烷氧基和氨基中的一种或多种，或者R1是吡啶基或吡啶基，其上取代基可为烷基、烷氧基和氨基中的一种或多种；R2是可选取代的烷基、烷氧基烷基、可选取代的环烷基烷基、芳基烷基，或者R2是芳基烷基，其上取代基可为烷基、烷氧基中的一种或多种；X是-C(O)-、-C(O)-CH2-、-S(O)2-或NH-C(O)-；A是可选取代的烷基或其他在权利要求1中定义的取代基。包括这些化合物的药物组合物、其制备以及在治疗能够通过抑制p38激酶和/或肿瘤坏死因子(TNF)调节的疾病状态中的药用，如哮喘或关节炎。
• THERAPEUTICALLY ACTIVE BICYCLIC-SULPHONAMIDES AND PHARMACEUTICAL COMPOSITIONS
  申请人：FONDAZIONE ISTITUTO ITALIANO DI TECNOLOGIA

  公开号：US20190135778A1

  公开（公告）日：2019-05-09

  Pharmaceutical compounds have a bicyclic-sulphonamide structure and pharmaceutical compositions including the compounds may be used in therapy as brain-cell-death protectants and may be used, for example, in the treatment of chronic neurodegenerative diseases. The compounds are active as inhibitors of N-acylethanolamine-hydrolysing acid amidase (NAAA) and may be used for the therapeutic treatment and prevention of pain and inflammatory disorders and other disorders which benefit from the modulation of fatty acid ethanolamides, particularly palmitoylethanolamide (PEA).

  药物化合物具有双环磺胺结构，包括这些化合物的药物组合物可用于治疗作为脑细胞死亡保护剂的疾病，并且可以用于慢性神经退行性疾病的治疗，例如。这些化合物作为N-酰基乙醇胺水解酸酶（NAAA）的抑制剂具有活性，并可用于治疗和预防疼痛和炎症性疾病以及其他受益于脂肪酸乙醇胺调节的疾病，特别是棕榈酰乙醇胺（PEA）。
• [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。