1-甲基吲唑-4-硼酸 | 1001907-60-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡唑类
• 中文名称: 1-甲基吲唑-4-硼酸
• 英文名称: (1-methyl-1H-indazol-4-yl)boronic acid
• 英文别名: (1-methylindazol-4-yl)boronic acid
• CAS: 1001907-60-3
• 化学式: C₈H₉BN₂O₂
• mdl: MFCD09870045
• 分子量: 175.983
• InChiKey: MDEHELJMJCXYIU-UHFFFAOYSA-N

物化性质

• 沸点：
  397.5±34.0 °C(Predicted)
• 密度：
  1.27±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.01
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  58.3
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 海关编码：
  2933990090
• 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: 1-Methylindazole-4-boronic 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: 1-Methylindazole-4-boronic acid
CAS number: 1001907-60-3

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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, under −20◦C.
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: C8H9BN2O2
Molecular weight: 176.0

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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.

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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：

  1-甲基吲唑-4-硼酸 生成 (rac)-((1s,3s)-3-Hydroxy-3-methylcyclobutyl)(6-(1-methyl-1H-indazol-4-yl)-2-azaspiro[3.4]octan-2-yl)methanone
  参考文献：
  名称：

  CYCLOBUTYL AMIDE MONOACYLGLYCEROL LIPASE MODULATORS

  摘要：

  式(I)的化合物及其药用盐、同位素、N-氧化物、溶剂合物和立体异构体，包含它们的药物组合物，制备它们的方法以及使用它们的方法，包括用于治疗与MGL调节相关的疾病状态、疾病和症状的方法，如与疼痛、精神障碍、神经障碍（包括但不限于抑郁症、重度抑郁症、治疗抵抗性抑郁症、焦虑性抑郁症、自闭症谱系障碍、阿斯伯格综合征和躁狂症）、癌症和眼部疾病相关的疾病状态、疾病和症状：其中R1、R3和L如本文所定义。

  公开号：

  US20220089538A1

文献信息

• INHIBITORS OF FIBROBLAST ACTIVATION PROTEIN
  申请人：Praxis Biotech LLC

  公开号：US20190185451A1

  公开（公告）日：2019-06-20

  Compounds and compositions for modulating fibroblast activation protein (FAP) are described. The compounds and compositions may find use as therapeutic agents for the treatment of diseases, including hyperproliferative diseases.

  描述了用于调节成纤维细胞活化蛋白（FAP）的化合物和组合物。这些化合物和组合物可能被用作治疗疾病的治疗剂，包括高增殖性疾病。
• [EN] HETEROCYCLIC COMPOUNDS AND METHODS OF USE<br/>[FR] COMPOSÉS HÉTÉROCYCLIQUES ET PROCÉDÉS D'UTILISATION
  申请人：MEDIVATION TECHNOLOGIES INC

  公开号：WO2015058084A1

  公开（公告）日：2015-04-23

  The present application discloses compounds that are inhibitors of Btk, compounds that are inhibitors of ΡΒΚδ, and compounds that are dual inhibitors of both Btk and PI3Kδ. Also described are methods for synthesizing such inhibitors and methods for using such inhibitors for the treatment of diseases wherein inhibition of Btk and PI3Kδ provides a therapeutic benefit to a patient having the disease.

  本申请公开了抑制Btk的化合物、抑制ΡΒΚδ的化合物，以及既是Btk又是PI3Kδ的双重抑制剂的化合物。还描述了合成这些抑制剂的方法，以及利用这些抑制剂治疗疾病的方法，其中抑制Btk和PI3Kδ对患有该疾病的患者提供治疗益处。
• General Access to <i>C</i>-Centered Radicals: Combining a Bioinspired Photocatalyst with Boronic Acids in Aqueous Media
  作者：Maheshwerreddy Chilamari、Jacob R. Immel、Steven Bloom

  DOI：10.1021/acscatal.0c03422

  日期：2020.11.6

  indispensable building blocks for modern synthetic chemistry. In recent years, visible light photoredox catalysis has become a promising avenue to access C-centered radicals from a broad array of latent functional groups, including boronic acids. Herein, we present an aqueous protocol wherein water features a starring role to help transform aliphatic, aromatic, and heteroaromatic boronic acids to C-centered

  以碳为中心的自由基是现代合成化学必不可少的组成部分。近年来，可见光光氧化还原催化已成为从包括硼酸在内的广泛的潜在官能团中进入以C为中心的自由基的有前途的途径。在本文中，我们介绍了一种水性方案，其中水起着星形作用，以帮助将脂族，芳族和杂芳族硼酸转化为C具有生物启发性的黄素光催化剂的中心自由基。这些自由基通过开壳共轭物加成到不同的Michael受体上，以递送各种不同的烷基化产物，包括三种药学上相关的化合物。通过计算研究，氘标记，自由基捕获实验和光谱分析研究了反应机理。
• [EN] RAS INHIBITORS AND METHODS OF USING THE SAME<br/>[FR] INHIBITEURS DE RAS ET LEURS PROCÉDÉS D'UTILISATION
  申请人：JAZZ PHARMACEUTICALS IRELAND LTD

  公开号：WO2021152149A1

  公开（公告）日：2021-08-05

  Provided herein are compounds identified as inhibitors of KRAS protein activity that can be used to treat various diseases and disorders, such as cancer.

  以下是被识别为KRAS蛋白活性抑制剂的化合物，可用于治疗各种疾病和疾病，如癌症。
• Combining flavin photocatalysis with parallel synthesis: a general platform to optimize peptides with non-proteinogenic amino acids
  作者：Jacob R. Immel、Maheshwerreddy Chilamari、Steven Bloom

  DOI：10.1039/d1sc02562g

  日期：——

  even test up to 96 single-NPAA peptide variants via the unique combination of boronic acids and a dehydroalanine residue in a peptide. We showcase the power of our newly minted platform to introduce NPAAs of diverse chemotypes-aliphatic, aromatic, heteroaromatic-directly into peptides, including 15 entirely new residues, and to evolve a simple proteinogenic peptide into an unnatural inhibitor of thrombin

  大多数肽药物都含有非蛋白氨基酸 (NPAA)，这些氨基酸是通过使用固相肽合成 (SPPS) 进行的广泛构效关系 (SAR) 研究而产生的。 NPAA 的合成费力且制造成本昂贵，耦合效率也较差，只能通过传统 SPPS 采样一小部分。为了普遍获得含 NPAA 的肽，我们开发了第一代平台，将当代黄素光催化与平行合成相结合，通过硼酸的独特组合，同时制造、纯化、定量，甚至测试多达 96 种单 NPAA 肽变体。肽中的酸和脱氢丙氨酸残基。我们展示了我们新创建的平台的强大功能，可将不同化学类型（脂肪族、芳香族、杂芳香族）的 NPAA 直接引入肽中，包括 15 个全新残基，并通过非经典肽将简单的蛋白肽进化为非天然凝血酶抑制剂特别行政区。