4-正丁基苯磺酰氯 | 54997-92-1

• 物质功能分类: 医药中间体
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4-正丁基苯磺酰氯
• 中文别名: 4-丁苯-1-磺酰氯；4-丁基苯磺酰氯；4-正丁基苯磺酰基氯；4-N-丁基苯磺酰基氯
• 英文名称: 4-butylbenzene-1-sulfonyl chloride
• 英文别名: 4-butylbenzenesulfonyl chloride；4-n-butylbenzenesulfonyl chloride
• CAS: 54997-92-1
• 化学式: C₁₀H₁₃ClO₂S
• mdl: MFCD00173908
• 分子量: 232.731
• InChiKey: OVFZELSNOHIDEF-UHFFFAOYSA-N

物化性质

• 熔点：
  13-15°C
• 沸点：
  126 °C
• 密度：
  1.212±0.06 g/cm3(Predicted)
• 稳定性/保质期：
  如果按照规格正确使用和储存，则不会发生分解，也未发现有已知的危险反应。

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  42.5
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险等级：
  8
• 危险品标志：
  C
• 安全说明：
  S22,S26,S27,S30,S36/37/39,S45,S8
• 危险类别码：
  R14,R34,R29
• 海关编码：
  2904909090
• 包装等级：
  II
• 危险类别：
  8
• 危险品运输编号：
  3265
• 储存条件：
  请将贮藏器密封保存，并将其存放在阴凉、干燥处。同时，确保工作环境具有良好的通风或排气设施。

SDS

Name:	4-Butylbenzene-1-sulfonyl chloride 97% Material Safety Data Sheet
Synonym:
CAS:	54997-92-1

Section 1 - Chemical Product MSDS Name:4-Butylbenzene-1-sulfonyl chloride 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
54997-92-1	4-Butylbenzene-1-sulfonyl chloride	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# 54997-92-1: 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: pale yellow - colorless
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: C10H13ClO2S
Molecular Weight: 232.73

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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, amines, alcohols.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, carbon monoxide, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 54997-92-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Butylbenzene-1-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# 54997-92-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 54997-92-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 54997-92-1 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

制备方法与用途

概述

4-丁苯-1-磺酰氯可用作医药合成中间体。如吸入该物质，请将患者移至新鲜空气处；若皮肤接触，应脱去污染衣物，并用肥皂水和清水彻底清洗皮肤，如有不适，请就医；眼睛接触时，需分开眼睑，用流动清水或生理盐水冲洗，并立即就医；若吞食，请立即漱口，禁止催吐，并尽快就医。

反应信息

• 作为反应物：
  描述：

  4-正丁基苯磺酰氯 在 ammonium hydroxide 作用下， 以 丙酮 为溶剂， 以96%的产率得到4-丁基苯磺酰胺
  参考文献：
  名称：

  解构非共价Kelch样ECH相关蛋白1（Keap1）抑制剂成碎片，以重建新的有效化合物。

  摘要：

  靶向核因子类红细胞2相关因子2（Nrf2）和与Kelch样ECH相关蛋白1（Keap1）之间的蛋白相互作用是控制涉及氧化应激疾病的潜在治疗策略。在这里，在基于片段的解构重建（FBDR）研究中，将六类已知的小分子Keap1-Nrf2 PPI抑制剂分解为77个片段，并在四个正交试验中进行了测试。这给出了17个片段命中，其中X射线晶体学显示其中6个在Keap1 Kelch结合袋中结合。相对于亲本片段，两个命中片段以220-380倍的亲和力（K i = 16μM）被合并到化合物8中。系统优化产生了一些与K i有关的新颖类似物值0.04–0.5μM，通过X射线晶体学测定的结合模式，以及增强的微粒体稳定性。这证明了FBDR如何可用于发现新的片段片段，阐明重要的配体-蛋白质相互作用以及鉴定Keap1-Nrf2 PPI的新有效抑制剂。

  DOI：

  10.1021/acs.jmedchem.0c02094
• 作为产物：
  描述：

  丁苯 在 氯磺酸 作用下， 以 氯仿 为溶剂， 生成 4-正丁基苯磺酰氯
  参考文献：
  名称：

  WO2023/224892

  摘要：

  公开号：

文献信息

• N-[(Piperazinyl)hetaryl]arylsulfonamide compounds
  申请人：Abbott GmbH & Co. KG.

  公开号：US20040204422A1

  公开（公告）日：2004-10-14

  The invention relates to N-[(piperazinyl)hetaryl]arylsulfonamide compounds of the general formula I 1 in which Q is a bivalent, 6-membered heteroaromatic radical which possesses 1 or 2 N atoms as ring members and which optionally carries one or two substituents R a which is/are selected, independently of each other, from halogen, CN, NO 2 , CO 2 R 4 , COR 5 , C 1 -C 4 -alkyl and C 1 -C 4 -haloalkyl; Ar is phenyl or a 6-membered heteroaromatic radical which possesses 1 or 2 N atoms as ring members and which optionally carries one or two substituents R b , which is/are selected from halogen, NO 2 , CN, CO 2 R 4 , COR 5 , C 1 -C 6 -alkyl, C 2 -C 6 -alkenyl, C 2 -C 6 -alkynyl, C 3 -C 6 -cycloalkyl, C 3 -C 6 -cycloalkyl-C 1 -C 4 -alkyl and C 1 -C 4 -haloalkyl, with it also being possible for two radicals R b which are bonded to adjacent C atoms of Ar to be together C 3 -C 4 -alkylene; R 1 is hydrogen, C 1 -C 4 -alkyl, C 1 -C 4 -haloalkyl, C 3 -C 6 -cycloalkyl, C 3 -C 6 -cycloalkyl-C 1 -C 4 -alkyl, C 1 -C 4 -hydroxyalkyl, C 1 -C 4 -alkoxy-C 1 -C 4 -alkyl, C 3 -C 4 -alkenyl or C 3 -C 4 -alkynyl; with the radicals n, R 1 , R 2 , R 3 , R 4 and R 5 having the meanings given in the patent claims, to the N-oxides and to the physiologically tolerated acid addition salts of these compounds and to pharmaceutical compositions which comprise at least one N-[(piperazinyl)hetaryl]arylsulfonamide compound as claimed in one of claims 1 to 10 and/or at least one physiologically tolerated acid addition salt of I and/or an N-oxide of I, where appropraite together with physiologically accpetable carriers and/or auxiliary substances for treating diseases which respond to influencing by dopamine D 3 receptor antagonists or agonists, in particular for treating diseases of the central nervous system and disturbances of kidney function.

  该发明涉及一般式I的N-[(哌嗪基)杂环基]芳基磺酰胺化合物，其中 Q是双价的、具有1或2个N原子作为环成员的6元杂芳基基团，可选地携带一个或两个取代基R a，该取代基R a独立地从卤素、CN、NO 2、CO 2R 4、COR 5、C 1 -C 4 -烷基和C 1 -C 4 -卤代烷基中选择； Ar是苯基或双价的、具有1或2个N原子作为环成员的6元杂芳基基团，可选地携带一个或两个取代基R b，该取代基R b从卤素、NO 2、CN、CO 2R 4、COR 5、C 1 -C 6 -烷基、C 2 -C 6 -烯基、C 2 -C 6 -炔基、C 3 -C 6 -环烷基、C 3 -C 6 -环烷基-C 1 -C 4 -烷基和C 1 -C 4 -卤代烷基中选择，其中还可能存在两个与Ar相邻的C原子结合的R b基团共同为C 3 -C 4 -亚烷基； R 1 为氢、C 1 -C 4 -烷基、C 1 -C 4 -卤代烷基、C 3 -C 6 -环烷基、C 3 -C 6 -环烷基-C 1 -C 4 -烷基、C 1 -C 4 -羟基烷基、C 1 -C 4 -烷氧基-C 1 -C 4 -烷基、C 3 -C 4 -烯基或C 3 -C 4 -炔基； 其中基团n、R 1 、R 2 、R 3 、R 4 和R 5 具有专利要求中给出的含义，以及这些化合物的N-氧化物和生理上可耐受的酸盐，以及包括至少一种根据权利要求1至10中的任一项所述的N-[(哌嗪基)杂环基]芳基磺酰胺化合物和/或I的至少一种生理上可耐受的酸盐和/或I的N-氧化物的药物组合物，适当地与生理上可接受的载体和/或辅助物质一起用于治疗对多巴胺D 3 受体拮抗剂或激动剂影响有反应的疾病，特别用于治疗中枢神经系统疾病和肾功能障碍。
• N-carboxymethyl substituted benzolactams as inhibitors of matrix metalloproteinase
  申请人：——

  公开号：US20020095035A1

  公开（公告）日：2002-07-18

  The present invention provides a method of inhibiting matrix metallo-proteinases (MMPs) in a patient in need thereof comprising administering to the patient an effective matrix metalloproteinase inhibiting amount of the N-carboxymethyl substituted benzolactams of formula (1): 1 wherein A is —OH or —NRR′. Such inhibitors are useful in treating neoplasms, atherosclorosis, and chronic inflammatory diseases. The present invention also provides novel N-carboxymethyl substituted benzolactams of formula (1a): 2 wherein A is —NRR′.

  本发明提供了一种抑制需要患者体内基质金属蛋白酶（MMPs）的方法，包括向患者施用N-羧甲基取代苯并内酰胺的有效基质金属蛋白酶抑制剂量，其化学式为（1）： 1 其中A为—OH或—NRR′。这些抑制剂在治疗肿瘤、动脉粥样硬化和慢性炎症性疾病方面是有用的。 本发明还提供了新颖的化学式（1a）中A为—NRR′的N-羧甲基取代苯并内酰胺。
• Branched chain amino acid-dependent aminotransferase inhibitors and their use in the treatment of neurodegenerative diseases
  申请人：——

  公开号：US20030149110A1

  公开（公告）日：2003-08-07

  The invention relates to BCAT inhibitors and the use thereof for treating or preventing neuronal loss associated with stroke, ischemia, CNS trauma, hypoglycemia and surgery, as well as treating neurodegenerative diseases including Alzheimer's disease, amyotrophic lateral sclerosis, Huntington's disease and Down's syndrome, treating or preventing the adverse consequences of the overstimulation of the excitatory amino acids, treating anxiety, psychosis, convulsions, aminoglycoside antibiotics-induced hearing loss, migraine headache, chronic pain, neuropathic pain, Parkinson's disease, diabetic retinopathy, glaucoma, CMV retinitis, urinary incontinence, opioid tolerance or withdrawal, and inducing anesthesia, as well as for enhancing cognition.

  该发明涉及BCAT抑制剂及其用于治疗或预防与中风、缺血、中枢神经系统创伤、低血糖和手术相关的神经元丧失，以及治疗包括阿尔茨海默病、肌萎缩侧索硬化、亨廷顿病和唐氏综合征在内的神经退行性疾病，治疗或预防兴奋性氨基酸过度刺激的不良后果，治疗焦虑、精神病、抽搐、氨基糖苷类抗生素引起的听力损失、偏头痛、慢性疼痛、神经痛、帕金森病、糖尿病视网膜病变、青光眼、巨细胞病毒性视网膜炎、尿失禁、阿片类药物耐受性或戒断症状，以及诱导麻醉，以及增强认知能力。
• Tyrosine alkoxyguanidines as integrin inhibitors
  申请人：3-Dimensional Pharmaceuticals, Inc.

  公开号：US06344484B1

  公开（公告）日：2002-02-05

  The present invention relates to novel tyrosine alkoxyguanidine compounds that are inhibitors of alpha V (&agr;v) integrins, for example &agr;v&bgr;3 and &agr;v&bgr;5 integrins, their pharmaceutically acceptable salts, and pharmaceutical compositions thereof. The compounds may be used in the treatment of pathological conditions mediated by &agr;v&bgr;3 and &agr;v&bgr;5 integrins, including conditions such as tumor growth, metastasis, restenosis, osteoporosis, inflammation, macular degeneration, diabetic retinopathy, and rheumatoid arthritis. The compounds have the general formula: where R1, R2, R3, R4, R5, R6, R7, R8, R9, R10, R11, m and n are defined herein.

  本发明涉及新颖的酪氨酸烷氧基胍化合物，它们是αV（αv）整联蛋白的抑制剂，例如αvβ3和αvβ5整联蛋白，其药用可接受的盐以及由此构成的药物组合物。这些化合物可用于治疗由αvβ3和αvβ5整联蛋白介导的病理状况，包括肿瘤生长、转移、再狭窄、骨质疏松症、炎症、黄斑变性、糖尿病视网膜病变和类风湿性关节炎。这些化合物具有以下通用公式： 其中R1、R2、R3、R4、R5、R6、R7、R8、R9、R10、R11、m和n在此文中定义。
• NEW PIPERIDINE DERIVATIVES
  申请人：Ackermann Jean

  公开号：US20110028515A1

  公开（公告）日：2011-02-03

  Compounds of formula (I) as well as pharmaceutically acceptable salts thereof can be used in the form of pharmaceutical compositions, wherein A 1 , A 2 , R 1 , R 2 , R 3 and R 4 have the significance given in claim 1.

  化合物的化学式（I） 以及其药学上可接受的盐可以用于制成药物组合物的形式，其中A 1 ，A 2 ，R 1 ，R 2 ，R 3 和R 4 具有权利要求中给定的含义。