N,N-二甲基- 3-羧基苯磺酰胺 | 7326-73-0

• 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: N,N-二甲基- 3-羧基苯磺酰胺
• 中文别名: N,N-二甲基-3-羧基苯磺酰胺；3-(二甲基胺磺酰基)苯甲酸
• 英文名称: 3-(N,N-dimethylsulfamoyl)benzoic acid
• 英文别名: 3-(dimethylsulfamoyl)benzoic acid
• CAS: 7326-73-0
• 化学式: C₉H₁₁NO₄S
• mdl: MFCD02708231
• 分子量: 229.257
• InChiKey: ZYUAOEFMKIYOPZ-UHFFFAOYSA-N

物化性质

• 熔点：
  174-176°
• 沸点：
  417.1±47.0 °C(Predicted)
• 密度：
  1.368±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  83.1
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2935009090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  室温下应存放在干燥密封的环境中。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Dimethylsulfamoylbenzoic acid
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: 3-Dimethylsulfamoylbenzoic acid
CAS number: 7326-73-0

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C9H11NO4S
Molecular weight: 229.3

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides, sulfur oxides.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  N,N-二甲基- 3-羧基苯磺酰胺 在 水 、 N,N-二异丙基乙胺 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 、 sodium hydroxide 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 5.0h， 生成 2-[(3-(dimethylsulfamoyl)benzoyl)amino]acetic acid
  参考文献：
  名称：

  [EN] COMPOUNDS AND USES THEREOF
  [FR] COMPOSÉS ET LEURS UTILISATIONS

  摘要：

  公开号：

  WO2021155316A8
• 作为产物：
  描述：

  3-氯磺酰基苯甲酸 、 二甲胺 生成 N,N-二甲基- 3-羧基苯磺酰胺
  参考文献：
  名称：

  脲-四氢苯并氧杂蒽的羧酸受体

  摘要：

  已经基于顺式四氢苯并氧杂蒽骨架制备了羧酸的氢键受体。这些化合物之一的X射线衍射研究表明，该裂口适合与水分子的氧建立牢固的线性氢键。与客体仅设置三个H键的复合物没有显示出与氨基酸衍生物的手性识别。然而，受体的适当官能化提供了与某些氨基酸衍生物的第四H键，在这种情况下导致显着的对映选择性络合。

  DOI：

  10.1016/j.tet.2004.03.015

文献信息

• Chemical compounds
  申请人：——

  公开号：US20020077337A1

  公开（公告）日：2002-06-20

  The present invention provides a compound of a formula (I): 1 wherein the variables are defined herein; to a process for preparing such a compound; and to the use of such a compound in the treatment of a chemokine (such as CCR3) or H1 mediated disease state.

  本发明提供了一个式(I)的化合物： 1 其中变量在此处定义；用于制备这种化合物的方法；以及在治疗化学因子（如CCR3）或H1介导的疾病状态中使用这种化合物。
• <i>N</i>′-Alkylaminosulfonyl Analogues of 6-Fluorobenzylideneindolinones with Desirable Physicochemical Profiles and Potent Growth Inhibitory Activities on Hepatocellular Carcinoma
  作者：Xiao Chen、Tianming Yang、Amudha Deivasigamani、Muthu K. Shanmugam、Kam-Man Hui、Gautam Sethi、Mei-Lin Go

  DOI：10.1002/cmdc.201500235

  日期：2015.9

  aim of improving its potency and physicochemical profile. The 6‐fluorobenzylideneindolinone 3‐12 bearing a 3′‐N‐propylaminosulfonyl substituent was found to be a promising substitute. Compound 3‐12 [6‐fluoro‐3‐(3′‐N‐propylaminosulfonylbenzylidene)‐1,3‐dihydroindol‐2‐one] was found to be tenfold more soluble than 4 and to have sub‐micromolar growth inhibitory activities on HCC cells. It is apoptogenic

  据报道，亚苄基吲哚酮6-氯-3-（3'-三氟甲基亚苄基）-1,3-二氢吲哚-2-一（4）对肝细胞癌（HCC）表现出有效的选择性生长抑制作用。证实性证据支持多受体酪氨酸激酶（RTK）抑制是一种可能的作用方式。然而，较差的物理化学性质4限制了它的赞助作为先导化合物。在这项研究中，对4的修饰进行了研究，以提高其效力和理化特性。发现带有3'- N-丙基氨基磺酰基取代基的6-氟亚苄基茚满酮3-12是有前途的替代品。化合物3-12 [6-氟-3-（3'-[N-丙基氨基磺酰基亚苄基] -1,3-二氢吲哚-2-1]的溶解度是4的十倍，并且对HCC细胞具有亚微摩尔的生长抑制活性。它具有凋亡作用，可抑制HuH7中多个RTK的磷酸化，其中对FGFR4和HER3的抑制作用尤为明显。在生理相关的原位HCC异种移植小鼠模型中，化合物3-12降低了肿瘤负荷。构效关系支持氟和N'-丙基氨基磺酰基部分在增强基于细胞的活性和
• BISAMIDE SARCOMERE ACTIVATING COMPOUNDS AND USES THEREOF
  申请人：AMGEN INC.

  公开号：US20190077793A1

  公开（公告）日：2019-03-14

  The present invention provides a compound of formula (I) or a pharmaceutically acceptable salt thereof, pharmaceutical compositions comprising a compound of the invention, a method for manufacturing compounds of the invention and therapeutic uses thereof.

  本发明提供了一种式（I）的化合物或其药学上可接受的盐，包括本发明化合物的药物组合物，制造本发明化合物的方法以及它们的治疗用途。
• [EN] QUINAZOLINONE DERIVATIVES AND THEIR USE AS B-RAF INHIBITORS<br/>[FR] DÉRIVÉS DE QUINAZOLINONE ET UTILISATION DE CES DÉRIVÉS EN TANT QU'INHIBITEURS DU B-RAF
  申请人：ASTRAZENECA AB

  公开号：WO2006024834A1

  公开（公告）日：2006-03-09

  The invention relates to chemical compounds of the formula (I): or pharmaceutically acceptable salts thereof, which possess B Raf inhibitory activity and are accordingly useful for their anti cancer activity and thus in methods of treatment of the human or animal body. The invention also relates to processes for the manufacture of said chemical compounds, to pharmaceutical compositions containing them and to their use in the manufacture of medicaments of use in the production of an anti-cancer effect in a warm blooded animal such as man.

  该发明涉及化学式(I)的化合物或其药学上可接受的盐，具有B Raf抑制活性，因此在抗癌活性方面有用，并且在治疗人体或动物体的方法中有用。该发明还涉及制备所述化学化合物的方法，含有它们的药物组合物以及它们在制造用于在温血动物（如人类）中产生抗癌效果的药物中的使用。
• BENZYLIDENE-INDOLINONE COMPOUNDS AND THEIR MEDICAL USE
  申请人：GO Mei Lin

  公开号：US20130035364A1

  公开（公告）日：2013-02-07

  Compounds of general formula I: wherein R 1a , R 1b , R 2 , R 3a , R 3b and X are as defined herein are tyrosine kinase inhibitors and are useful for the treatment of various diseases and conditions, for example cancer.

  通式I的化合物： 其中 R 1a ，R 1b ，R 2 ，R 3a ，R 3b 和X如本文所定义的那样是酪氨酸激酶抑制剂，对于治疗各种疾病和病况，例如癌症，是有用的。