4-乙酰胺-3-氯苯-1-磺酰氯 | 16761-18-5

• 物质功能分类: 医药中间体 - 原料药中间体
• 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-乙酰胺-3-氯苯-1-磺酰氯
• 中文别名: 4-(乙酰氨基)-3-氯苯-1-磺酰氯；4-乙酰胺基-3-氯苯磺酰氯；4-乙酰胺基-3-氯苯磺酰基氯
• 英文名称: 4-acetamido-3-chlorobenzene-1-sulfonyl chloride
• 英文别名: 4-acetamido-3-chlorobenzenesulfonyl chloride；4-acetamido-3-chlorobenzenesulphonyl chloride
• CAS: 16761-18-5
• 化学式: C₈H₇Cl₂NO₃S
• mdl: MFCD00052363
• 分子量: 268.12
• InChiKey: ALOQYFFSHSEVJH-UHFFFAOYSA-N

物化性质

• 熔点：
  143 °C
• 沸点：
  447.3±40.0 °C(Predicted)
• 密度：
  1.566±0.06 g/cm3(Predicted)
• 稳定性/保质期：
  在常温常压下稳定，应避免与下列物料接触：水分、潮湿、氧化物和碱。

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  71.6
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险等级：
  8
• 危险品标志：
  Xi
• 安全说明：
  S26,S27,S36/37/39
• 危险类别码：
  R34
• 海关编码：
  2924299090
• 包装等级：
  II
• 危险类别：
  8
• 危险品运输编号：
  3261
• 危险性防范说明：
  P260,P264,P280,P301+P330+P331,P303+P361+P353,P304+P340,P305+P351+P338,P310,P321,P363,P405,P501
• 危险性描述：
  H314
• 储存条件：
  常温下应密闭避光，存放在通风干燥处。

SDS

Name:	4-(Acetylamino)-3-chlorobenzene-1-sulfonyl chloride 97% Material Safety Data Sheet
Synonym:	4-Acetamido-3-chlorobenzenesulfonyl chlorid
CAS:	16761-18-5

Section 1 - Chemical Product MSDS Name:4-(Acetylamino)-3-chlorobenzene-1-sulfonyl chloride 97% Material Safety Data Sheet
Synonym:4-Acetamido-3-chlorobenzenesulfonyl chlorid

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
16761-18-5	4-(Acetylamino)-3-chlorobenzene-1-sulf	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 an inert atmosphere.

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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# 16761-18-5: 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: 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: C8H7Cl2NO3S
Molecular Weight: 268

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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.
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# 16761-18-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-(Acetylamino)-3-chlorobenzene-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, 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

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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# 16761-18-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 16761-18-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 16761-18-5 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-乙酰胺-3-氯苯-1-磺酰氯 在 tris-(dibenzylideneacetone)dipalladium(0) 、 caesium carbonate 、 4,5-双二苯基膦-9,9-二甲基氧杂蒽 、 三氟乙酸 作用下， 以 1,4-二氧六环 、 甲醇 为溶剂， 反应 12.0h， 生成 3-chloro-N,N-dimethyl-4-(2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-ylamino)benzamide
  参考文献：
  名称：

  Structure-Based Design of Orally Bioavailable 1H-Pyrrolo[3,2-c]pyridine Inhibitors of Mitotic Kinase Monopolar Spindle 1 (MPS1)

  摘要：

  The protein kinase MPS1 is a crucial component of the spindle assembly checkpoint signal and is aberrantly over-expressed in many human cancers. MPS1 is one of the top 25 genes overexpressed in tumors with chromosomal instability and aneuploidy. PTEN-deficient breast tumor cells are particularly dependent upon MPS1 for their survival, making it a target of significant interest in oncology. We report the discovery and optimization of potent and selective MPS1 inhibitors based on the 1H-pyrrolo[3,2-c]pyridine scaffold, guided by structure-based design and cellular characterization of MPS1 inhibition, leading to 65 (CCT251455). This potent and selective chemical tool stabilizes an inactive conformation of MPS1 with the activation loop ordered in a manner incompatible with ATP and substrate-peptide binding; it displays a favorable oral pharmacokinetic profile, shows dose-dependent inhibition of MPS1 in an HCT116 human tumor xenograft model, and is an attractive tool compound to elucidate further the therapeutic potential of MPS1 inhibition.

  DOI：

  10.1021/jm401395s
• 作为产物：
  描述：

  bis-(4-acetylamino-3-chloro-phenyl)-disulfide 在 氯 、 溶剂黄146 作用下， 生成 4-乙酰胺-3-氯苯-1-磺酰氯
  参考文献：
  名称：

  Murakami; Oae, Yakugaku Zasshi/Journal of the Pharmaceutical Society of Japan, 1948, vol. 68, p. 278,281

  摘要：

  DOI：

文献信息

• [EN] 1,4-DISUBSTITUTED PIPERIDINE DERIVATIVES AND THEIR USE AS 11-BETAHSD1 INHIBITORS<br/>[FR] DERIVES DE PIPERIDINE 1,4 DISUBSTITUEE ET LEUR UTILISATION EN TANT QU'INHIBITEURS DE 11-BETAHSD1
  申请人：ASTRAZENECA AB

  公开号：WO2004033427A1

  公开（公告）日：2004-04-22

  The use of a compound of formula (I) in the manufacture of a medicament for use in the inhibition of 11βHSD1 is described.

  使用式(I)的化合物制造用于抑制11βHSD1的药物。
• Benzenesulfonamide-derivatives and their use as medicaments
  申请人：Astrazeneca AB

  公开号：US06667342B1

  公开（公告）日：2003-12-23

  Compounds of formula (I), pharmaceutically acceptable salts or in vivo hydrolysable esters thereof, wherein: Ring X is phenyl or a six membered heteroaryl ring containing one or two ring nitrogens where said nitrogens are optionally oxidised to form the N-oxide; R1 and R2 are substituents as defined within; R3 and R4 are defined within and are alkyl or halo alkyl or together form a halocycloalkyl ring; R5 is a substituent as defined within; Y—Z is a linking group as defined within; are useful in the production of a elevation of PDH activity in a warm-blooded animal such as a human being. Pharmaceutical compositions, methods and processes for preparation of compounds of formula (I) are described.

  公式(I)的化合物、药用可接受的盐或体内可水解的酯，其中：环X是苯基或含有一个或两个环氮的六元杂环芳族环，其中所述氮原子可选择性地被氧化形成N-氧化物；R1和R2是定义内的取代基；R3和R4在定义内定义，是烷基或卤代烷基或共同形成一个卤代环烷基环；R5是定义内的取代基；Y-Z是定义内的连接基团；在制备温血动物如人类体内PDH活性提升方面是有用的。描述了公式(I)化合物的药物组合物、方法和制备过程。
• Sulfonamide inhibitors of aspartyl protease
  申请人：Vertex Pharmaceuticals, Incorporated

  公开号：US06372778B1

  公开（公告）日：2002-04-16

  The present invention relates to a novel class of sulfonamides which are aspartyl protease inhibitors. In one embodiment, this invention relates to a novel class of HIV aspartyl protease inhibitors characterized by specific structural and physicochemical features. This invention also relates to pharmaceutical compositions comprising these compounds. The compounds and pharmaceutical compositions of this invention are particularly well suited for inhibiting HIV-1 and HIV-2 protease activity and consequently, may be advantageously used as anti-viral agents against the HIV-1 and HIV-2 viruses. This invention also relates to methods for inhibiting the activity of HIV aspartyl protease using the compounds of this invention and methods for screening compounds for anti-HIV activity.

  本发明涉及一种新型磺胺类化合物，其为天冬氨酸蛋白酶抑制剂。在一个实施例中，本发明涉及一种新型HIV天冬氨酸蛋白酶抑制剂，其具有特定的结构和理化特征。本发明还涉及包含这些化合物的药物组合物。本发明的化合物和药物组合物特别适用于抑制HIV-1和HIV-2蛋白酶活性，因此，可以有利地用作抗HIV-1和HIV-2病毒的抗病毒剂。本发明还涉及使用本发明的化合物抑制HIV天冬氨酸蛋白酶活性的方法，以及筛选具有抗HIV活性的化合物的方法。
• New compounds
  申请人：——

  公开号：US20030149019A1

  公开（公告）日：2003-08-07

  The present invention relates to substituted bis-arylsulfonamide and arylsulfonamide compounds of the general formula (I) or the formula (II), which compounds are potentially useful for the prophylaxis and treatment of medical conditions relating to obesity, type II diabetes and/or disorders of the central nervous system. 1

  本发明涉及通式(I)或通式(II)的取代双芳基磺酰胺和芳基磺酰胺化合物，这些化合物可能对预防和治疗与肥胖、2型糖尿病和/或中枢神经系统紊乱相关的医疗状况有用。
• Pharmaceutical compositions containing 3-aminoazetidine derivatives, novel derivatives and their preparation
  申请人：——

  公开号：US20020019383A1

  公开（公告）日：2002-02-14

  The present invention relates to pharmaceutical compositions containing, as active ingredient, a compound of formula: 1 in which R 1 represents a radical —NHCOR 4 or —N(R 5 )—Y—R 6 , Y is CO or SO 2 , R 4 represents a radical -alk-SO 2 —R 11 , -alk-SO 2 —CH═CH—R 11 or Het substituted with —SO 2 —R 11 or a phenyl radical substituted with —SO 2 —R 11 or -alk-SO 2 —R 11 , R 5 represents a hydrogen atom or an alkyl radical, R6 represents a phenylalkyl, Het or Ar radical, to the novel derivatives of formula (I) and to their preparation.

  本发明涉及包含作为活性成分的公式1化合物的药物组合物：其中R1代表—NHCOR4或—N(R5)—Y—R6，Y是CO或SO2，R4代表—alk-SO2—R11，-alk-SO2—CH═CH—R11或Het，或用—SO2—R11或—SO2—R11或-alk-SO2—R11取代的苯基自由基，R5代表氢原子或烷基自由基，R6代表苯基烷基，Het或Ar自由基，以及新颖的公式(I)衍生物及其制备方法。