5-氰基-2-甲氧基苯硼酸 | 612833-37-1

• 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: 5-氰基-2-甲氧基苯硼酸
• 中文别名: 5-氰基-2-甲氧基苯基硼酸；2-甲氧基-5-氰基苯硼酸
• 英文名称: (5-cyano-2-methoxyphenyl)boronic acid
• 英文别名: 5-Cyano-2-methoxyphenylboronic acid
• CAS: 612833-37-1
• 化学式: C₈H₈BNO₃
• 分子量: 176.967
• InChiKey: LDZCPLGOLLHOON-UHFFFAOYSA-N

物化性质

• 熔点：
  211-212°
• 沸点：
  412.4±55.0 °C(Predicted)
• 密度：
  1.26±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.75
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  73.5
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2931900090
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-Cyano-2-methoxyphenylboronic 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: 5-Cyano-2-methoxyphenylboronic acid
CAS number: 612833-37-1

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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: C8H8BNO3
Molecular weight: 177.0

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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：

  5-氰基-2-甲氧基苯硼酸 在 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物 吡啶 、 sodium disulfite 、 吡啶盐酸盐 、 二异丙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 作用下， 以 四氢呋喃 、 N,N-二甲基乙酰胺 、 水 、 异丙醇 、 甲苯 为溶剂， 反应 16.0h， 生成 2-[5-(5-carbamimidoyl-1H-benzoimidazol-2-yl)-6,2'-dihydroxy-5'-cyanobiphenyl-3-yl]-isobutyramide hydrochloride
  参考文献：
  名称：

  [EN] FACTOR VIIA INHIBITOR
  [FR] INHIBITEUR DU FACTEUR VIIA

  摘要：

  公开号：

  WO2005121102A3
• 作为产物：
  描述：

  3-溴-4-甲氧基苯甲腈 在 正丁基锂 、 硼酸三异丙酯 、 磷酸 作用下， 以 四氢呋喃 、 正己烷 、 水 为溶剂， 反应 1.33h， 以78%的产率得到5-氰基-2-甲氧基苯硼酸
  参考文献：
  名称：

  [EN] FACTOR VIIA INHIBITOR
  [FR] INHIBITEUR DU FACTEUR VIIA

  摘要：

  公开号：

  WO2005121102A3

文献信息

• [EN] TANK-BINDING KINASE INHIBITOR COMPOUNDS<br/>[FR] COMPOSÉS INHIBITEURS DE KINASES SE LIANT À TANK
  申请人：GILEAD SCIENCES INC

  公开号：WO2015187684A1

  公开（公告）日：2015-12-10

  Compounds having the following formula (I) and methods of their use and preparation are disclosed:

  揭示了具有以下化学式（I）的化合物及其使用和制备方法。
• HETEROCYCLIC SULFONAMIDE DERIVATIVE AND MEDICINE COMPRISING SAME
  申请人：EA PHARMA CO., LTD.

  公开号：US20160332999A1

  公开（公告）日：2016-11-17

  The present invention provides a compound represented by the formula (I): wherein each symbol is as defined in the DESCRIPTION, or a pharmaceutically acceptable salt thereof. The compound has a superior TRPA1 antagonist activity, and can provide a medicament useful for the prophylaxis or treatment of diseases involving TRPA1 antagonist and TRPA1.

  本发明提供了一种由公式(I)表示的化合物： 其中，每个符号如说明书中所定义，或者其药用可接受的盐。该化合物具有优越的TRPA1拮抗剂活性，并且可以提供一种用于预防或治疗涉及TRPA1拮抗剂和TRPA1的疾病的药物。
• THERAPEUTIC COMPOUNDS
  申请人：CELGENE QUANTICEL RESEARCH, INC.

  公开号：US20180296543A1

  公开（公告）日：2018-10-18

  The present embodiments relate to substituted heterocyclic derivative therapeutic compounds, compositions comprising said compounds, and the use of said compounds and compositions for epigenetic regulation by inhibition of bromodomain-mediated recognition of acetyl lysine regions of proteins, such as histones. Said compositions and methods are useful for the treatment of diseases mediated by aberrant cell signalling, such as inflammatory disorders, cancer and neoplastic disease. Particular compounds described herein exhibit selective inhibitory activity against CBP compared with BRD4.

  本发明涉及取代杂环衍生物治疗性化合物，包括所述化合物的组合物，以及通过抑制溴结构域介导的乙酰赖氨酸蛋白区域（如组蛋白）的识别，来用于表观遗传调控的所述化合物和组合物。所述组合物和方法对于治疗由异常细胞信号介导的疾病，如炎症性疾病、癌症和肿瘤性疾病，是有用的。特别是，此处描述的某些化合物对CBP显示出相对于BRD4的选择性抑制活性。
• CYCLOPROPANE DERIVATIVE AND DRUG CONTAINING SAME
  申请人：EA PHARMA CO., LTD.

  公开号：EP3330266A1

  公开（公告）日：2018-06-06

  A compound represented by the formula (I): wherein each symbol is as defined in the DESCRIPTION, or a pharmaceutically acceptable salt thereof has superior TRPA1 antagonist activity, and the compound or a pharmaceutically acceptable salt thereof is useful for the prophylaxis or treatment of diseases involving TRPA1 antagonist and TRPA1.

  化合物的化学式为(I)： 其中每个符号的定义如描述中所定义， 或其药学上可接受的盐具有优越的TRPA1拮抗活性，该化合物或其药学上可接受的盐对涉及TRPA1拮抗剂和TRPA1的疾病的预防或治疗是有用的。
• [EN] THIADIAZOLYL DERIVATIVES AS DNA POLYMERASE THETA INHIBITORS<br/>[FR] DÉRIVÉS DE THIADIAZOLYLE COMME INHIBITEURS DE L'ADN POLYMÉRASE THÊTA
  申请人：IDEAYA BIOSCIENCES INC

  公开号：WO2020243459A1

  公开（公告）日：2020-12-03

  Disclosed herein are certain thiadiazolyl derivatives Formula (I): that inhibit DNA Polymerase Theta (Polθ) activity, in particular inhibit Polθ activity by inhibiting ATP dependent helicase domain activity of Polθ. Also, disclosed are pharmaceutical compositions comprising such compounds and methods of treating and/or preventing diseases treatable by inhibition of Polθ such as cancer, including homologous recombination (HR) deficient cancers.

  本文披露了某些噻二唑基衍生物 Formula (I)：它们通过抑制 DNA 聚合酶 Θ（Polθ）活性来抑制 Polθ 活性，特别是通过抑制 Polθ 的 ATP 依赖螺旋酶结构域活性来抑制 Polθ 活性。此外，还披露了包括这些化合物的药物组合物以及治疗和/或预防通过抑制 Polθ 而可治疗的疾病的方法，如癌症，包括同源重组（HR）缺陷癌症。