4-硼苯磺酰胺甲酯 | 226396-31-2

• 物质功能分类: 原料药 - 人工合成抗感染类药 - 磺胺类药及增效剂
• 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-硼苯磺酰胺甲酯
• 中文别名: (4-甲基氨基磺酰基)苯硼酸
• 英文名称: (4-[N-methylsulfamoyl]phenyl)boronic acid
• 英文别名: [4-(methylsulfamoyl)phenyl]boronic acid；methyl 4-boronobenzene sulfonamide；(4-(N-Methylsulfamoyl)phenyl)boronic acid
• CAS: 226396-31-2
• 化学式: C₇H₁₀BNO₄S
• mdl: MFCD06659864
• 分子量: 215.038
• InChiKey: DOQOQZHSIBBHMY-UHFFFAOYSA-N

物化性质

• 熔点：
  136-140
• 沸点：
  418.9±55.0 °C(Predicted)
• 密度：
  1.42±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.52
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  95
• 氢给体数：
  3
• 氢受体数：
  5

安全信息

• 危险品标志：
  Xi
• 危险类别码：
  R22
• 海关编码：
  2935009090
• 危险性防范说明：
  P301+P312+P330
• 危险性描述：
  H302

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Methyl 4-boronobenzenesulfonamide
Product Name:
Synonyms: 4-Methylsulfamoylphenylboronic acid; 4-Methylaminosulfonylphenylboronic acid

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
Wear protective gloves/protective clothing/eye protection/face protection
P280:
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P304+P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing
P405: Store locked up

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Section 3. Composition/information on ingredients.
Methyl 4-boronobenzenesulfonamide
Ingredient name:
CAS number: 226396-31-2

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Section 4. First aid measures
Immediately wash skin with copious amounts of water for at least 15 minutes while removing
Skin contact:
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.
Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.
Ingestion:

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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.

---

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
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C7H10BNO4S
Molecular weight: 215.0

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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：

  4-硼苯磺酰胺甲酯 在 盐酸 、 四(三苯基膦)钯 、 偶氮二甲酸二异丙酯 、 碳酸氢钠 、 sodium carbonate 、 三苯基膦 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 氯仿 、 水 、 乙酸乙酯 、 N,N-二甲基甲酰胺 为溶剂， 反应 23.5h， 生成 2⁵-amino-15-methyl-6,9-dioxa-16-thia-4,12,15-triaza-2(2,6)-pyrazina-1(1,4),5(1,2)-dibenzenacyclohexadecaphan-3-one 16,16-dioxide
  参考文献：
  名称：

  Ataxia Telengiectasia And Rad3-Related (ATR) Protein Kinase Inhibitors

  摘要：

  具有Formula (A)结构的大环化合物，其中R1和R2中的每一个独立地是(i) 包含0-4个从氮、氧或硫中独立选择的杂原子的5-6成员单环芳香环；或(ii) 包含0-6个从氮、氧或硫中独立选择的杂原子的8-10成员双环芳香环。每个R1和R2可以独立地被0、1、2、3或4个取代基取代。Z1代表共价键、原子或包含来自N、O、P和S组成的杂原子中至少一个的原子团的官能团，Z1也可以表示(i) 包含0-4个从氮、氧或硫中独立选择的杂原子的5-6成员单环芳香环；或(ii) 包含0-6个从氮、氧或硫中独立选择的杂原子的8-10成员双环芳香环。Z2代表共价键、原子或包含来自N、O、P和S组成的杂原子中至少一个的原子团的官能团，变量v是一个值为1或0的整数。T是碳原子、氮原子、硫原子或氧原子。当v的值为1时，L是与T共价键合的连接基，或当v的值为0时，L与R1共价键合。当Z2是原子或包含原子团的官能团时，L与Z2共价键合，和/或当Z2是共价键时，L与R2共价键合。R3、R4和R5中的每一个可以相同也可以不同，每个独立地从氢、烷基、烯基、炔基、环烷基、环烯基、杂环烷基、芳基、杂芳基、芳基烷基和杂芳基中选择，其中每个烷基、烯基、炔基、环烷基、环烯基、杂环烷基、芳基、杂芳基、芳基烷基和杂芳基可以选择性地被一个或多个适当的取代基取代。

  公开号：

  US20160102104A1
• 作为产物：
  描述：

  N-甲基-4-溴苯磺酰胺 在 正丁基锂 、 硼酸三异丙酯 作用下， 以 四氢呋喃 为溶剂， 反应 18.0h， 以40%的产率得到4-硼苯磺酰胺甲酯
  参考文献：
  名称：

  使用虚拟筛选和初步的，结构指导的铅作用域发现具有新型结合模式的强力CDK2抑制剂。

  摘要：

  针对pCDK2 / cyclin A的晶体结构的虚拟筛选导致鉴定出了有效的新型CDK2抑制剂，该抑制剂表现出与激酶结合基序相互作用的异常模式。借助X射线晶体学和建模，实施了一种药物化学策略，以探查晶体结构中的相互作用并建立SAR。还考虑了基于片段的方法，但是观察到了不同的，更常规的结合模式。使用合理的设计策略，通过对CDK2结合模式的晶体学验证，提高了对GSK-3beta的化合物选择性。

  DOI：

  10.1016/j.bmcl.2007.04.110

文献信息

• [EN] TRICYCLIC MODULATORS OF TNF SIGNALING<br/>[FR] MODULATEURS TRICYCLIQUES DE LA SIGNALISATION DU TNF
  申请人：ABBVIE INC

  公开号：WO2016168641A1

  公开（公告）日：2016-10-20

  The invention provides tricyclic heterocyclic compounds, pharmaceutically acceptable salts, prodrugs, biologically active metabolites, stereoisomers and isomers thereof wherein the variables are defined herein. The compounds of the invention may be useful for treating immunological and oncological conditions.

  这项发明提供了三环杂环化合物，其药用盐、前药、生物活性代谢物、立体异构体和同分异构体，其中变量在此处定义。该发明的化合物可能对治疗免疫和肿瘤疾病有用。
• [EN] PROTEIN KINASE MKK4 INHIBITORS FOR PROMOTING LIVER REGENERATION OR REDUCING OR PREVENTING HEPATOCYTE DEATH<br/>[FR] INHIBITEURS DE PROTÉINE KINASE MKK4 POUR FAVORISER LA RÉGÉNÉRATION HÉPATIQUE OU POUR RÉDUIRE OU PRÉVENIR LA MORT DES HÉPATOCYTES
  申请人：HEPAREGENIX GMBH

  公开号：WO2019149738A1

  公开（公告）日：2019-08-08

  The invention relates to pyrazolo-pyridine compounds which inhibit mitogen-activated protein kinase kinase 4 (MKK4) and in particular, selectively inhibit MKK4 over protein kinases JNK1 and MKK7. The compounds are useful for promoting liver regeneration or reducing or preventing hepatocyte death. They are further useful for treating osteoarthritis or rheumatoid arthritis, or CNS-related diseases.

  这项发明涉及抑制有丝分裂原活化蛋白激酶激酶4（MKK4）的吡唑啉-吡啶化合物，特别是选择性地抑制MKK4而不影响蛋白激酶JNK1和MKK7。这些化合物可用于促进肝再生或减少或预防肝细胞死亡。它们还可用于治疗骨关节炎或类风湿性关节炎，或中枢神经系统相关疾病。
• INHIBITORS OF HIV REPLICATION
  申请人：STURINO Claudio

  公开号：US20100261714A1

  公开（公告）日：2010-10-14

  Compounds of formula (I): wherein R 1 , R 2 , A 1 , A 2 , A 3 , A 4 , X and Y are as defined herein, are useful as inhibitors of HIV replication.

  式(I)的化合物： 其中R1、R2、A1、A2、A3、A4、X和Y如本文所定义，可用作HIV复制抑制剂。
• [EN] NOVEL COMPOUNDS AND THEIR USE IN THERAPY<br/>[FR] COMPOSÉS INÉDITS ET LEUR UTILISATION THÉRAPEUTIQUE
  申请人：BIOCHROMIX PHARMA AB

  公开号：WO2013009259A1

  公开（公告）日：2013-01-17

  The present invention relates to novel chemical compounds formula (I) (C)n-B-(A)m-B-(C)n (I) wherein m is 0 or 1, and n is independently 0, 1, 2 or 3, A, each B and each C are independently selected from phenylene and five-and six-membered heteroaromatic rings, and for a terminal ring B or C also from bicyclic heteroaromatic fused rings having seven to ten ring members, wherein the bond between at least two of the rings A to C may be replaced by a carbonyl group (-CO-), wherein at least two of the rings A to C are substituted with one or two groups R, and wherein each ring A to C further optionally is substituted with one or two groups R1. The compounds are useful in therapy, especially therapy of a mammal suffering from a disease involving misfolded or aggregated forms of proteins.

  本发明涉及一种新型化合物的化学式（I）（C）n-B-（A）m-B-（C）n（I），其中m为0或1，n独立地为0、1、2或3，A、每个B和每个C独立地选自苯基和五元和六元杂芳环，对于末端环B或C还可以选自具有七至十个环成员的双环杂芳融合环，其中至少两个环A到C之间的键可以被羰基（-CO-）取代，其中至少两个环A到C被一个或两个基团R取代，每个环A到C还可以选择地被一个或两个基团R1取代。这些化合物在治疗中有用，特别是在治疗患有涉及蛋白质错误折叠或聚集形式的疾病的哺乳动物的治疗中。
• [EN] NOVEL THIOPHENE COMPOUNDS AND METHOD FOR IN VIVO IMAGING<br/>[FR] NOUVEAUX COMPOSÉS DE THIOPHÈNE ET PROCÉDÉ POUR IMAGERIE IN VIVO
  申请人：BIOCHROMIX AB

  公开号：WO2013036196A1

  公开（公告）日：2013-03-14

  The present invention relates to novel labelled compounds of formula (I) (C)n-B-(A)m-B-(C)n (I) wherein m is 0 or 1, and n is independently 0, 1, 2 or 3, A, each B and each C are independently selected from phenylene and five- and six-membered heteroaromatic rings, and for a terminal ring B or C also from bicyclic heteroaromatic fused rings having seven to ten ring members, wherein the bond between at least two of the rings A to C may be replaced by a carbonyl group ( -CO- ), wherein at least two of the rings A to C are substituted with one or two groups R, and wherein each ring A to C further optionally is substituted with one or two groups R1, for use in imaging amyloid deposits and aggregated protein in living patients. The invention further relates to imaging methods using labelled or unlabelled compounds of formual I and the use of unlabelled compounds in such methods.

  本发明涉及公式（I）（C）n-B-（A）m-B-（C）n的新型标记化合物，其中m为0或1，n独立地为0、1、2或3，A、每个B和每个C独立地选自苯基和五元和六元杂芳环，对于末端环B或C还可以选自具有七至十个环成员的双环杂芳融合环，其中至少两个环A到C之间的键可以被羰基（-CO-）取代，其中至少两个环A到C被一个或两个基团R取代，每个环A到C还可以选择地被一个或两个基团R1取代，用于在活体患者中成像淀粉样沉积物和聚集蛋白。该发明还涉及使用公式I的标记或未标记化合物的成像方法，以及未标记化合物在这些方法中的使用。