3-(2-甲氧基-2-氧代乙基)苯硼酸频那醇酯 | 478375-42-7

• 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: 3-(2-甲氧基-2-氧代乙基)苯硼酸频那醇酯
• 中文别名: 甲基 2(3(4,4,5,5-四甲基-1,3,2-二氧杂硼杂环戊烷-2YL)
• 英文名称: methyl 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
• 英文别名: 3-(2-methoxy-2-oxoethyl)phenylboronic acid pinacol ester；methyl (3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetate；Methyl 2-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-YL)phenyl)acetate
• CAS: 478375-42-7
• 化学式: C₁₅H₂₁BO₄
• 分子量: 276.14
• InChiKey: BLPDNEGFSINGPV-UHFFFAOYSA-N

物化性质

• 沸点：
  372.0±25.0 °C(Predicted)
• 密度：
  1.07±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  20
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  44.8
• 氢给体数：
  0
• 氢受体数：
  4

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: 3-(2-Methoxy-2-oxoethyl)phenylboronic acid, pinacol ester
Synonyms: Methyl 2-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetate

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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-(2-Methoxy-2-oxoethyl)phenylboronic acid, pinacol ester
CAS number: 478375-42-7

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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, refrigerated.
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: C15H21BO4
Molecular weight: 276.1

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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.

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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：

  3-(2-甲氧基-2-氧代乙基)苯硼酸频那醇酯 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride potassium carbonate 、 一水合肼 作用下， 以 甲醇 、 乙醇 、 甲苯 为溶剂， 反应 64.0h， 生成 [3-(5-bromopyrimidin-2-yl)phenyl]acetohydrazide
  参考文献：
  名称：

  3 (3-Pyrimidin-2-ylbenzyl)-1,2,4-triazolo[4,3-b]pyridazine derivatives

  摘要：

  式(I)中的化合物，其中R1、R2、R3、R3'、R4具有权利要求1中指示的含义，是酪氨酸激酶的抑制剂，特别是Met激酶，并可用于治疗肿瘤等疾病。

  公开号：

  US20110257173A1
• 作为产物：
  描述：

  3-羟基苯乙酸 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 potassium acetate 、 对甲苯磺酸 、 三乙胺 作用下， 以 甲醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 8.0h， 生成 3-(2-甲氧基-2-氧代乙基)苯硼酸频那醇酯
  参考文献：
  名称：

  人组织蛋白酶K的一类新型非肽联芳基抑制剂。

  摘要：

  一种新的非肽联芳基化合物系列被鉴定为组织蛋白酶K的有效抑制剂和可逆抑制剂。已知氨基乙腈二肽1的P2-P3酰胺键被苯环取代，从而形成了与组织蛋白酶相比仍保持效力的联芳基系列K和对其他组织蛋白酶显示出改善的选择性。该系列中的结构修饰导致鉴定了化合物（R）-2，这是一种有效的人组织蛋白酶K抑制剂（IC（50）= 3 nM），相对于组织蛋白酶B（IC（50）= 3950 nM），L（ IC（50）= 3725 nM），S（IC（50）= 2010 nM）。在涉及兔破骨细胞和牛骨的体外测定中，化合物（R）-2以95 nM的IC（50）抑制骨吸收。结果表明，与某些半胱氨酸蛋白酶的肽腈抑制剂不同，组织蛋白酶K不会将（R）-2的腈部分转化为相应的酰胺3。这表明这类非肽腈抑制剂不太可能被半胱氨酸蛋白酶水解。此外，显示化合物（R）-2对组织蛋白酶K的抑制是完全可逆的，并且不是时间依赖性的。为了证明化合物（R）-2在体内的功效，将其以20

  DOI：

  10.1021/jm0301078

文献信息

• [EN] BORON-CONTAINING RHO KINASE INHIBITORS<br/>[FR] INHIBITEURS DE LA RHO KINASE CONTENANT DU BORE
  申请人：PERCIPIAD INC

  公开号：WO2021011873A1

  公开（公告）日：2021-01-21

  The present invention provides boron-containing isoquinoline compounds as protein kinase-modulating compounds. These compounds are useful as neuroprotective and neuro-regenerative agents for the amelioration of glaucoma and other ocular neuropathies.

  本发明提供了含硼的异喹啉化合物作为蛋白激酶调节化合物。这些化合物可用作神经保护和神经再生剂，用于改善青光眼和其他眼神经病变。
• NOVEL TRICYCLIC COMPOUNDS AS ANTICANCER AGENTS
  申请人：BRISTOL-MYERS SQUIBB COMPANY

  公开号：US20160176864A1

  公开（公告）日：2016-06-23

  The present invention is directed to tricyclic compounds, pharmaceutically acceptable compositions comprising compounds of the invention and methods of using said compositions in the treatment of various disorders.

  本发明涉及三环化合物，包括本发明化合物的药用可接受组合物以及在治疗各种疾病中使用所述组合物的方法。
• [EN] TRICYCLIC COMPOUNDS AS ANTICANCER AGENTS<br/>[FR] COMPOSÉS TRICYCLIQUES COMME AGENTS ANTI-CANCERS
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2015100282A1

  公开（公告）日：2015-07-02

  The present invention is directed to tricyclic compounds (I), pharmaceutically acceptable compositions comprising compounds of the invention and methods of using said compositions in the treatment of various disorders.

  本发明涉及三环化合物（I），包括本发明化合物的药用可接受组合物以及使用所述组合物治疗各种疾病的方法。
• [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。