4-(4-甲基哌嗪-1-基磺酰基)苯基硼酸频哪醇酯 | 914610-39-2

• 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-(4-甲基哌嗪-1-基磺酰基)苯基硼酸频哪醇酯
• 英文名称: 1-methyl-4-((4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)sulfonyl)piperazine
• 英文别名: (4-((4-methylpiperazin-1-yl)sulfonyl)phenyl)boronic acid pinacol ester；1-Methyl-4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonyl]piperazine；1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperazine
• CAS: 914610-39-2
• 化学式: C₁₇H₂₇BN₂O₄S
• 分子量: 366.289
• InChiKey: TZMSTBRAQGYDJI-UHFFFAOYSA-N

物化性质

• 沸点：
  479.6±55.0 °C(Predicted)
• 密度：
  1.22±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.92
• 重原子数：
  25
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  67.5
• 氢给体数：
  0
• 氢受体数：
  6

安全信息

• 海关编码：
  2934999090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1-Methyl-4-[4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzenesulfonyl]-piperazine
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: 1-Methyl-4-[4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzenesulfonyl]-piperazine
CAS number: 914610-39-2

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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: C17H27BN2O4S
Molecular weight: 366.3

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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：

  4-(4-甲基哌嗪-1-基磺酰基)苯基硼酸频哪醇酯 在 N-甲基吗啉 、 盐酸 、 palladium bis[bis(diphenylphosphino)ferrocene] dichloride 、 氯甲酸乙酯 、 sodium carbonate 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 二氯甲烷 、 水 为溶剂， 反应 29.0h， 生成 (1R,2R)-methyl-(S)-2-((tert-butyloxycarbonylamino)butanamido)-2-(4'-(4-methylpiperazin-1-ylsulfonyl)blphenyl-4-yl)cyclopropanecarboxylate
  参考文献：
  名称：

  组织蛋白酶C的有效二肽基环丙基腈抑制剂的基于结构的设计和体内抗关节炎活性评估。

  摘要：

  组织蛋白酶C（CatC）是一种二肽基外肽酶，可通过在嗜中性粒细胞分化的早幼粒细胞阶段去除骨髓细胞中N端前肽来激活中性粒细胞丝氨酸蛋白酶前体（弹性蛋白酶，蛋白酶3，组织蛋白酶G和NSP4）。所得的活性蛋白酶与慢性炎症和自身免疫疾病有关。因此，抑制CatC代表了一种抑制各种嗜中性粒细胞介导的疾病中过量蛋白酶活性的治疗策略。我们设计并合成了一系列二肽基环丙基腈化合物作为推定的CatC抑制剂。一种化合物IcatCXPZ-01（（S）-2-氨基-N-（（1R，2R）-1-氰基-2-（4'-（4-甲基哌嗪-1-基磺酰基）联苯-4-基）环丙基）丁酰胺））被确定为人类和啮齿类动物CatC的有效抑制剂。在老鼠中 药代动力学研究表明，IcatCXPZ-01在骨髓中积累，达到适合CatC抑制的水平。在单克隆抗胶原抗体诱导的类风湿性关节炎小鼠模型中皮下施用IcatCXPZ-01，具有统计学上显着的抗关节炎活性，且关节炎评分和足爪厚度持续降低。

  DOI：

  10.1016/j.bcp.2019.04.006
• 作为产物：
  描述：

  1-(4-溴苯基磺酰基)-4-甲基哌嗪 在 1,1'-双(二苯基膦)二茂铁 、 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride potassium acetate 、 联硼酸频那醇酯 作用下， 以 1,4-二氧六环 为溶剂， 反应 24.0h， 生成 4-(4-甲基哌嗪-1-基磺酰基)苯基硼酸频哪醇酯
  参考文献：
  名称：

  WO2007/39581

  摘要：

  公开号：

文献信息

• Compositions for Treatment of Cystic Fibrosis and Other Chronic Diseases
  申请人：Vertex Pharmaceuticals Incorporated

  公开号：US20150231142A1

  公开（公告）日：2015-08-20

  The present invention relates to pharmaceutical compositions comprising an inhibitor of epithelial sodium channel activity in combination with at least one ABC Transporter modulator compound of Formula A, Formula B, Formula C, or Formula D. The invention also relates to pharmaceutical formulations thereof, and to methods of using such compositions in the treatment of CFTR mediated diseases, particularly cystic fibrosis using the pharmaceutical combination compositions.

  本发明涉及含有上皮钠通道活性抑制剂与至少一种ABC转运蛋白调节剂化合物（A式、B式、C式或D式）的药物组合物。该发明还涉及这些药物配方，以及使用这些组合物治疗CFTR介导的疾病，特别是囊性纤维化的方法。
• [EN] PEPTIDASE INHIBITORS<br/>[FR] INHIBITEURS DE PEPTIDASE
  申请人：PROZYMEX AS

  公开号：WO2012130299A1

  公开（公告）日：2012-10-04

  Novel compounds of the formula (I) wherein R1, R2, D, A, B and X have the meanings defined herein, pharmaceutical compositions comprising them as active ingredient, as well as their use in medicine, in particular as peptidase inhibitors, more specifically inhibitors of cysteine and/or serine peptidases useful in the treatment/prevention of inflammatory diseases.

  公式(I)中的新化合物，其中R1、R2、D、A、B和X具有本文件中定义的含义，包含它们作为有效成分的药物组合物，以及它们在医学中的应用，特别是作为肽酶抑制剂，更具体地是用于治疗/预防炎症疾病的半胱氨酸和/或丝氨酸肽酶的抑制剂。
• New phenylpyridylpiperazine compounds
  申请人：Desos Patrice

  公开号：US20060258670A1

  公开（公告）日：2006-11-16

  A compound selected from those of formula (I): wherein: X represents a C(O) or SO 2 group, R 1 represents an aryl group or a group NR 3 R 4 wherein R 3 and R 4 are as defined in the description, R 2 represents an alkyl, (C 3 -C 8 )cycloalkyl or (C 3 -C 8 )cycloalkyl-(C 1 -C 6 )alkyl group, its isomers, and addition salts thereof, and medicinal products containing the same which are useful in treating conditions treatable by antagonists of type H 3 central histamine receptors.

  从式(I)中选择的一种化合物： 其中： X代表C(O)或SO2基团， R1代表芳基或基团NR3R4，其中R3和R4如描述中所定义， R2代表烷基，(C3-C8)环烷基或(C3-C8)环烷基-(C1-C6)烷基基团，其异构体和其盐， 以及含有这种化合物的药物产品，用于治疗可通过H3型中枢组胺受体拮抗剂治疗的疾病。
• Efficient Synthesis of New 2H‐Chromene Retinoids Hybrid Derivatives by Suzuki Cross‐coupling Reactions
  作者：Asma Kaoukabi、Larbi Belachemi、Mohammed Lahcini、Marie‐Claude Viaud Massuard、Cécile Croix

  DOI：10.1002/jhet.3478

  日期：2019.4

  ring (2H‐chromene or 2H‐1‐benzopyran) was designed and synthesized by introducing different groups such as an aromatic or styrylphenyl ring in 6‐position of 2H‐chromene. These novel compounds were synthesized by using the efficient cascades one‐pot process involving Wittig–Horner–Emmons reaction and Suzuki–Miyaura cross‐coupling pallado‐catalyzed reactions with 60% to 90% overall yields. These new compounds

  为了提高抗癌活性，描述了一系列类维生素A-色烯杂种。通过在六元环的6位引入芳族或苯乙烯基苯环等不同的基团，设计和合成了新型的氧杂环丁烯-类维生素A杂化物，其在六元环中包含氧作为杂原子（2H-色烯或2H-1-苯并吡喃）。 2H-色烯。这些新型化合物是通过有效的级联一锅法（包括Wittig-Horner-Emmons反应和Suzuki-Miyaura交叉偶联的Pallado催化反应）合成的，总产率为60％至90％。这些新化合物已针对多形性胶质母细胞瘤，髓母细胞瘤，神经母细胞瘤细胞系和乳腺癌MCF-7细胞系进行了测试。他们中的两个在低微摩尔范围内表现出明显的抗肿瘤活性，
• [EN] BICYCLIC HETEROCYCLIC DERIVATIVES AS MNK1 AND MNK2 MODULATORS AND USES THEREOF<br/>[FR] DÉRIVÉS HÉTÉROCYCLIQUES BICYCLIQUES À TITRE DE MODULATEURS DE MNK1 ET MNK2 ET LEURS UTILISATIONS
  申请人：AGENCY SCIENCE TECH & RES

  公开号：WO2013147711A1

  公开（公告）日：2013-10-03

  The present invention relates to certain compounds (e.g., imidazopyrazine, imidazopyridine, imidazopyridazine and imidazpyrimidine compounds) that act as inhibitors of the MAP kinase interacting kinases MNK2a, MNK2b, MNK1a, and MNK1b. The present invention further relates to pharmaceutical compositions comprising these compounds, and to the use of the compounds for the preparation of a medicament for the prophylaxis and treatment of diseases (e.g., proliferative diseases (e.g., cancer), inflammatory diseases, Alzheimer's disease), as well as methods of treating these diseases.

  本发明涉及某些化合物（例如咪唑吡嗪、咪唑吡啶、咪唑吡嗪和咪唑嘧啶化合物），这些化合物作为MAP激酶相互作用激酶MNK2a、MNK2b、MNK1a和MNK1b的抑制剂。本发明还涉及包含这些化合物的药物组合物，以及利用这些化合物制备用于预防和治疗疾病（例如增生性疾病（例如癌症）、炎症性疾病、阿尔茨海默病）的药物的用途，以及治疗这些疾病的方法。