4-氨基磺酰-1-羟基-2-萘甲酸 | 64415-15-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 中文名称: 4-氨基磺酰-1-羟基-2-萘甲酸
• 中文别名: 4-氨基磺酰基-1-羟基-2-萘酸
• 英文名称: 1-hydroxy-4-sulfamoyl-2-naphthoic acid
• 英文别名: SF-5-294；4-Aminosulphonyl-1-hydroxy-2-naphthoic acid；1-hydroxy-4-sulfamoylnaphthalene-2-carboxylic acid
• CAS: 64415-15-2
• 化学式: C₁₁H₉NO₅S
• 分子量: 267.262
• InChiKey: OTDVKOVLSPJORY-UHFFFAOYSA-N

物化性质

• 熔点：
  225°C
• 沸点：
  555.0±60.0 °C(Predicted)
• 密度：
  1.4895 (rough estimate)

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  126
• 氢给体数：
  3
• 氢受体数：
  6

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S24/25
• 危险类别码：
  R36/37/38

SDS

Name:	4-Aminosulfonyl-1-Hydroxy-2-Naphthoic Acid 97% Material Safety Data Sheet
Synonym:	None known
CAS:	64415-15-2

Section 1 - Chemical Product MSDS Name:4-Aminosulfonyl-1-Hydroxy-2-Naphthoic Acid 97% Material Safety Data Sheet
Synonym:None known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
64415-15-2	4-Aminosulfonyl-1-Hydroxy-2-Naphthoic	97	264-882-0

Hazard Symbols: XI
Risk Phrases: 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
Causes eye irritation. May cause chemical conjunctivitis.
Skin:
Causes skin irritation.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated.
Inhalation:
Causes respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. Can produce delayed pulmonary edema.
Chronic:
Effects may be delayed.

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Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up, then place into a suitable container for disposal. Avoid generating dusty conditions. Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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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# 64415-15-2: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Powder
Color: light brown
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 225 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: > 225 deg C
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C11H9NO5S
Molecular Weight: 267.26

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, sulfur oxides (SOx), including sulfur oxide and sulfur dioxide.
Hazardous Polymerization: Has not been reported.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 64415-15-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Aminosulfonyl-1-Hydroxy-2-Naphthoic Acid - 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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
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# 64415-15-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 64415-15-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 64415-15-2 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

• 作为产物：
  描述：

  1-羟基-2-萘甲酸 在 氯磺酸 、 ammonium hydroxide 作用下， 以 1,4-二氧六环 为溶剂， 反应 2.0h， 生成 4-氨基磺酰-1-羟基-2-萘甲酸
  参考文献：
  名称：

  基于结构的N取代的1-羟基-4-氨磺酰基-2-萘甲酸酯作为Mcl-1癌蛋白选择性抑制剂的设计

  摘要：

  基于结构的药物设计用于开发新型的基于Mcl-1的1-羟基-2-萘甲酸的小分子抑制剂。通过利用具有R263的盐桥以及与蛋白质p2口袋的相互作用来驱动配体设计。重要的是，目标分子仅需两个合成步骤即可进入，这表明进一步的优化将需要最少的合成工作。使用通过配体竞争饱和位点识别（SILCS）方法进行分子建模，以定性指导配体设计，并开发定量模型来确定抑制剂对Mcl-1和Bcl-2相对Bcl-x L的结合亲和力以及对与两种蛋白质结合的特异性。结果表明，最有利的结合配体在p2口袋中的疏水相互作用占主导地位（3bl：K i  ＝31nM）。化合物对Mcl-1的选择性是Bcl-x L的19倍。抑制剂的选择性是由与Mcl-1和Bcl-x L中较深的p2口袋相互作用而驱动的。本发明化合物的基于SILCS的SAR代表了开发Mcl-1特异性抑制剂的基础，所述Mcl-1特异性抑制剂具有治疗广泛的实体瘤和血液系统癌症，包括急性髓细胞白血病的潜力。

  DOI：

  10.1016/j.ejmech.2016.02.006

文献信息

• [EN] SMALL MOLECULE INHIBITORS OF THE MCL-1 ONCOPROTEIN AND USES THEREOF<br/>[FR] INHIBITEURS À PETITES MOLÉCULES DE L'ONCOPROTÉINE MCL-1 ET LEURS UTILISATIONS
  申请人：UNIV MARYLAND

  公开号：WO2017011323A1

  公开（公告）日：2017-01-19

  Compounds that inhibit Myeloid Cell Leukemia-1 (Mcl-1) oncoprotein, and methods of using the same, are provided for treating disease.

  提供抑制髓样细胞白血病-1（Mcl-1）癌蛋白的化合物，以及使用相同化合物治疗疾病的方法。
• [EN] NON-ATP/CATALYTIC SITE p38 MITOGEN ACTIVATED PROTEIN KINASE INHIBITORS<br/>[FR] INHIBITEURS DE PROTÉINE KINASE ACTIVÉS PAR LE MITOGÈNE P38 DE SITE NON ATP/CATALYTIQUE
  申请人：UNIV MARYLAND

  公开号：WO2020118194A1

  公开（公告）日：2020-06-11

  Compounds that inhibit p38α MAPK protein, and methods of using the same, are provided for treating or preventing diseases such as cancer or inflammatory diseases.

  提供了抑制p38α MAPK蛋白的化合物，以及使用这些化合物治疗或预防癌症或炎症性疾病的方法。
• [EN] NON-ATP/CATALYTIC SITE P38 MITOGEN ACTIVATED PROTEIN KINASE INHIBITORS<br/>[FR] INHIBITEURS DE PROTÉINE KINASE ACTIVÉE PAR LE MITOGÈNE P38 DE SITE NON ATP/CATALYTIQUE
  申请人：UNIV MARYLAND

  公开号：WO2021183970A1

  公开（公告）日：2021-09-16

  Compounds that inhibit p38a MAPK protein, and methods of using the same, are provided for treating or preventing diseases such as cancer or inflammatory diseases.

  提供了抑制p38a MAPK蛋白质的化合物，以及使用这些化合物治疗或预防癌症或炎症性疾病的方法。
• Chemically modified hydrophilic prepolymers and polymers
  申请人：W.R. Grace & Co.-Conn.

  公开号：EP0367362A2

  公开（公告）日：1990-05-09

  A class of modified hydrophilic prepolymers and polymers is disclosed which are characterized by their specific reactivity. Isocyanate-capped oxyethylene-based prepolymers are modified by reacting with a compound having an isocyanate-reactive group which is a sulfhydryl group, an amino group, a hydroxyl group or a carboxyl group, and a non-isocyanate-reactive group, in quantities sufficient to modify at least a portion of the isocyanate groups of the prepolymer. Where said first functional group is an amino group contained in a diamine or polyamine compound or is a carboxyl group, the modifying compound is present in quantities sufficient to modify all or substantially all of the isocyanate groups of the prepolymer.

  本发明公开了一类改性亲水性预聚物和聚合物，其特点是具有特定的反应活性。异氰酸酯封端的氧乙烯基预聚物是通过与具有异氰酸酯反应基团（巯基、氨基、羟基或羧基）和非异氰酸酯反应基团的化合物反应进行改性的，该化合物的反应量足以对预聚物的至少一部分异氰酸酯基团进行改性。如果所述第一官能团是二胺或多胺化合物中所含的氨基或羧基，则所述改性化合物的存在量足以改性预聚物的全部或基本全部异氰酸酯基团。
• Small molecule inhibitors of the MCL-1 oncoprotein and uses thereof
  申请人：University of Maryland, Baltimore

  公开号：US10858316B2

  公开（公告）日：2020-12-08

  Compounds that inhibit Myeloid Cell Leukemia-1 (Mcl-1) oncoprotein, and methods of using the same, are provided for treating disease.

  为治疗疾病提供了抑制髓系细胞白血病-1（Mcl-1）癌蛋白的化合物及其使用方法。