间羧基苯磺酰胺 | 636-76-0

• 物质功能分类: 化学试剂 - 有机试剂 - 芳香酸
• 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: 间羧基苯磺酰胺
• 中文别名: 3-氨基磺酰基苯甲酸
• 英文名称: 3-sulfamoylbenzoic acid
• 英文别名: 3-Sulfonamido-benzoesaeure
• CAS: 636-76-0
• 化学式: C₇H₇NO₄S
• mdl: MFCD01122318
• 分子量: 201.203
• InChiKey: NAETXYOXMDYNLE-UHFFFAOYSA-N

物化性质

• 熔点：
  251-252℃
• 沸点：
  476.1±47.0 °C(Predicted)
• 密度：
  1.536±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  106
• 氢给体数：
  2
• 氢受体数：
  5

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 安全说明：
  S22,S24/25,S26
• 危险类别码：
  R36
• 海关编码：
  2935009090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Sulfamoylbenzoic 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-Sulfamoylbenzoic acid
CAS number: 636-76-0

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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.
Storage: Store in closed vessels.

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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
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C7H7NO4S
Molecular weight: 201.2

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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：

  间羧基苯磺酰胺 在 氯化亚砜 、 一水合肼 作用下， 以 乙醇 为溶剂， 生成 苯甲酸,3-(氨基磺酰)-,酰肼
  参考文献：
  名称：

  3-官能化苯磺酰胺基 1,3,4-恶二唑作为选择性碳酸酐酶 XIII 抑制剂：设计、合成和生物学评价

  摘要：

  合成了一系列新的苯磺酰胺连接的 1,3,4-恶二唑杂化物 ( 6a – s )，并测试了其对人 (h) 碳酸酐酶 (CA) 亚型 hCA I、II、IX 和 XIII 的碳酸酐酶抑制作用。研究了一些合成分子的荧光特性。大多数分子对 hCA XIII 表现出显着的抑制能力，与标准药物乙酰唑胺 (AAZ) 相当或更好。在 19 个测试分子中，化合物6e (75.8 nM) 的抗 hCA I 效力是 AAZ (250.0 nM) 的 3 倍，而化合物6e (15.4 nM)、 6g (16.2 nM)、 6h (16.4 nM) 和6i (17.0 nM) nM) 被发现比 AAZ (17.0 nM) 对抗异构体 hCA XIII 更有效。预计这些化合物可作为开发具有改进效力的选择性 hCA XIII 亚型抑制剂的潜在先导化合物。

  DOI：

  10.1016/j.bmcl.2021.127856
• 作为产物：
  描述：

  3-氨基磺酰基苯甲酸甲酯 在 甲醇 、 lithium hydroxide 、 水 、 盐酸 作用下， 以 水 为溶剂， 反应 5.0h， 生成 间羧基苯磺酰胺
  参考文献：
  名称：

  EP1679069

  摘要：

  公开号：

文献信息

• New thiadiazoles and their use as phosphodiesterase-7 inhibitors
  申请人：WARNER-LAMBERT COMPANY

  公开号：EP1193261A1

  公开（公告）日：2002-04-03

  The invention provides 1,3,4-thiadiazoles having the following formula (I): in which, R1 is alkyl, alkenyl, alkynyl, cycloalkyl, heterocycloalkyl, cycloalkenyl, aryl, heteroaryl or a polycyclic group, optionally substituted, R2 is alkyl, alkenyl, alkynyl, cycloalkyl, heterocycloalkyl, cycloalkenyl or aryl optionally substituted, R3 is X2-R'3, in which X2 is a binding group and R'3 is cycloalkyl, heterocycloalkyl, cycloalkenyl, aryl, heteroaryl, or a polycyclic group; optionally substituted, or their pharmaceutically acceptable derivatives, the process for their preparation and their use for the manufacture of a medicament for the treatment of disorders for which a treatment by a PDE7 inhibitor is relevant.

  该发明提供具有以下式（I）的1,3,4-噻二唑： 其中， R1是烷基，烯基，炔基，环烷基，杂环烷基，环烯基，芳基，杂芳基或多环基团，可选择性取代， R2是烷基，烯基，炔基，环烷基，杂环烷基，环烯基或芳基，可选择性取代， R3是X2-R'3，其中X2是一个结合基团，R'3是环烷基，杂环烷基，环烯基，芳基，杂芳基或多环基团；可选择性取代，或它们的药学上可接受的衍生物， 它们的制备方法及其用于制备治疗PDE7抑制剂相关疾病的药物的用途。
• [EN] MODULATORS OF CELLULAR ADHESION<br/>[FR] MODULATEURS DE L'ADHESION CELLULAIRE
  申请人：SUNESIS PHARMACEUTICALS INC

  公开号：WO2005044817A1

  公开（公告）日：2005-05-19

  The present invention provides compounds having formula (I): and pharmaceutically acceptable derivatives thereof, wherein R1-R4, n, p, A, B, D, E, L and AR1 are as described generally and in classes and subclasses herein, and additionally provides pharmaceutical compositions thereof, and methods for the use thereof for the treatment of disorders mediated by the CD11/CD18 family of cellular adhesion molecules (e.g., LFA-1).

  本发明提供具有以下式（I）的化合物及其药学上可接受的衍生物，其中R1-R4、n、p、A、B、D、E、L和AR1如本文中一般描述的那样，并且另外提供这些药物组合物以及用于治疗由CD11/CD18细胞粘附分子家族介导的疾病（例如LFA-1）的使用方法。
• [EN] COMPOUNDS AND USES THEREOF<br/>[FR] COMPOSÉS ET LEURS UTILISATIONS
  申请人：FOGHORN THERAPEUTICS INC

  公开号：WO2019152437A1

  公开（公告）日：2019-08-08

  The present disclosure features compounds useful for the treatment of BAF complex-related disorders.

  本公开涉及用于治疗BAF复合物相关疾病的化合物。
• [EN] 6,7-DIHYDROPYRAZOLO[1,5-A]PYRAZIN-4(5H)-ONE COMPOUNDS AND THEIR USE AS NEGATIVE ALLOSTERIC MODULATORS OF MGLUR2 RECEPTORS<br/>[FR] COMPOSÉS 6,7-DIHYDROPYRAZOLO[1,5-A] PYRAZIN-4(5H)-ONE ET LEUR UTILISATION COMME MODULATEURS ALLOSTÉRIQUES NÉGATIFS DES RÉCEPTEURS MGLUR2
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：WO2016016395A1

  公开（公告）日：2016-02-04

  The present invention relates to novel 6,7-dihydropyrazolo[1,5-a]pyrazin-4(5H)-one derivatives as negative allosteric modulators (NAMs) of the metabotropic glutamate receptor subtype 2 ("mGluR2"). The invention is also directed to pharmaceutical compositions comprising such compounds, to processes for preparing such compounds and compositions, and to the use of such compounds and compositions for the prevention or treatment of disorders in which the mGluR2 subtype of metabotropic receptors is involved.

  本发明涉及新型的6,7-二氢吡唑[1,5-a]吡嗪-4(5H)-酮衍生物，作为代谢型谷氨酸受体2型("mGluR2")的负变构调节剂(NAMs)。该发明还涉及包含这些化合物的药物组合物，制备这些化合物和组合物的方法，以及使用这些化合物和组合物预防或治疗涉及代谢型受体mGluR2亚型的疾病。
• Design and synthesis of benzenesulfonamide‐linked imidazo[2,1‐ <i>b</i> ][1,3,4]thiadiazole derivatives as carbonic anhydrase I and II inhibitors
  作者：Baijayantimala Swain、Kamtam Aashritha、Priti Singh、Andrea Angeli、Abhay Kothari、Dilep K. Sigalapalli、Venkata M. Yaddanapudi、Claudiu T. Supuran、Mohammed Arifuddin

  DOI：10.1002/ardp.202100028

  日期：2021.7

  A novel series of imidazothiadiazole-linked benzenesulfonamide derivatives (5a–t) was synthesized and subjected for screening against the four physiologically and pharmacologically relevant human carbonic anhydrase (hCA) isoforms: hCA I, II, VA, and IX. The compounds selectively inhibited hCA I and II over hCA VA and IX. Furthermore, among the two cytosolic isoforms, hCA II was more effectively inhibited

  合成了一系列新型咪唑并噻二唑连接的苯磺酰胺衍生物 ( 5a – t )，并针对四种生理学和药理学相关的人碳酸酐酶 (hCA) 亚型：hCA I、II、VA 和 IX 进行筛选。与 hCA VA 和 IX 相比，这些化合物选择性抑制 hCA I 和 II。此外，在两种胞质亚型中，与 hCA I 相比，hCA II 受到更有效的抑制。对 hCA II 最活性的化合物是5o （ K i = 0.246 µM）和5p （ K i = 0.376 µM），而化合物5f显示出良好的抑制作用针对 hCA I 和 II， K i分别为 0.493 和 0.4 µM。这类尚未充分研究的磺胺类药物可用于设计针对药物化学感兴趣的酶的异构体选择性 CA 抑制剂。

表征谱图