2-[3-(硼酸基)苯基]-2-甲基丙酸 | 885068-00-8

• 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: 2-[3-(硼酸基)苯基]-2-甲基丙酸
• 中文别名: 3-二羟硼基-a,a-二甲基-苯乙酸
• 英文名称: 2-(3-boronophenyl)-2-methylpropanoic acid
• 英文别名: 3-(1-carboxy-1-methyl-ethyl)-phenyl boronic acid
• CAS: 885068-00-8
• 化学式: C₁₀H₁₃BO₄
• 分子量: 208.022
• InChiKey: VASYXSHADMRQTM-UHFFFAOYSA-N

物化性质

• 沸点：
  413.9±47.0 °C(Predicted)
• 密度：
  1.24±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.27
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  77.8
• 氢给体数：
  3
• 氢受体数：
  4

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Borono-a,a-dimethyl-benzeneacetic 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: 3-Borono-a,a-dimethyl-benzeneacetic acid
CAS number: 885068-00-8

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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: C10H13BO4
Molecular weight: 208

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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：

  2-[3-(硼酸基)苯基]-2-甲基丙酸 、 4,6-二氯-2-甲氧基嘧啶 在 palladium diacetate 、 三苯基膦 potassium carbonate 作用下， 以 乙二醇二甲醚 、 水 为溶剂， 反应 3.0h， 生成 2-[3-(6-Chloro-2-methoxypyrimidin-4-yl)phenyl]-2-methylpropanoic acid
  参考文献：
  名称：

  [EN] A NEW PROCESS FOR PREPARING 2-(3-{6-[2-(2,4-DICHLOROPHENYL)-ETHYLAMINO]-2-METHOXYPYRIMIDIN-4-YL}-PHENYL)- 2-METHYLPROPIONIC ACID
  [FR] NOUVEAU PROCÉDÉ DE PRÉPARATION DE L'ACIDE 2-(3-{6-[2-(2,4-DICHLOROPHÉNYL)-ÉTHYLAMINO]-2-MÉTHOXYPYRIMIDIN-4-YL}-PHÉNYL)- 2-MÉTHYLPROPIONIQUE

  摘要：

  公开号：

  WO2009006086A3
• 作为产物：
  描述：

  2-(3-溴苯基)-2-甲基丙酸 在 叔丁基锂 、 硼酸三丁酯 、 磷酸 、 水 作用下， 以 乙醚 、 正戊烷 为溶剂， 反应 15.5h， 生成 2-[3-(硼酸基)苯基]-2-甲基丙酸
  参考文献：
  名称：

  WO2007/121280

  摘要：

  公开号：

文献信息

• [EN] AMINE OR (THIO)AMIDE CONTAINING LXR MODULATORS<br/>[FR] MODULATEURS DE LXR À BASE D'AMINE OU DE (THIO) AMIDE
  申请人：PHENEX FXR GMBH

  公开号：WO2019016269A1

  公开（公告）日：2019-01-24

  The present invention relates to derivatives of formula (I) which bind to the liver X receptor (LXRα and/or LXRβ) and act preferably as inverse agonists of LXR.

  本发明涉及公式（I）的衍生物，其结合到肝X受体（LXRα和/或LXRβ），并且作为LXR的拮抗剂。
• DIHYDROGEN PHOSPHATE SALT OF A PROSTAGLANDIN D2 RECEPTOR ANTAGONIST
  申请人：LANGEVIN Beverly

  公开号：US20080194600A1

  公开（公告）日：2008-08-14

  The present invention is directed to dihydrogen phosphate salt 2-(3-6-[2-(2,4-dichloro-phenyl)-ethylamino]-2-methoxy-pyrimidin-4-yl}-phenyl)-2-methyl-propionic acid of Formula (III), a pharmaceutical composition comprising a pharmaceutically effective amount of the compound of Formula (III), and a pharmaceutically acceptable carrier; and a method of treating a patient suffering from a PGD2-mediated disorder including, but not limited to, allergic disease (such as allergic rhinitis, allergic conjunctivitis, atopic dermatitis, bronchial asthma and food allergy), systemic mastocytosis, disorders accompanied by systemic mast cell activation, anaphylaxis shock, bronchoconstriction, bronchitis, urticaria, eczema, diseases accompanied by itch (such as atopic dermatitis and urticaria), diseases (such as cataract, retinal detachment, inflammation, infection and sleeping disorders) which is generated secondarily as a result of behavior accompanied by itch (such as scratching and beating), inflammation, chronic obstructive pulmonary diseases, ischemic reperfusion injury, cerebrovascular accident, chronic rheumatoid arthritis, pleurisy, ulcerative colitis and the like, by administering to said patient a pharmaceutically effective amount of the compound of Formula (III).

  本发明涉及公式（III）的二氢磷酸盐2-（3-6-[2-（2,4-二氯苯基）-乙基氨基]-2-甲氧基嘧啶-4-基}-苯基）-2-甲基丙酸，以及包含该化合物的药物组合物，其中药物组合物包含药学上有效量的化合物（III）和药学上可接受的载体；以及通过向患有PGD2介导的疾病的患者（包括但不限于过敏性疾病（如过敏性鼻炎，过敏性结膜炎，特应性皮炎，支气管哮喘和食物过敏），全身性肥大细胞增多症，伴随全身性肥大细胞激活的疾病，过敏性休克，支气管痉挛，支气管炎，荨麻疹，湿疹，伴随瘙痒的疾病（如特应性皮炎和荨麻疹），由于瘙痒行为（如抓挠和敲打）而次生产生的疾病（如白内障，视网膜脱离，炎症，感染和睡眠障碍），炎症，慢性阻塞性肺疾病，缺血再灌注损伤，脑血管意外，慢性类风湿性关节炎，胸膜炎，溃疡性结肠炎等）中，向该患者投予药学上有效量的化合物（III）的方法。
• 2,6-SUBSTITUTED-4-MONOSUBSTITUTEDAMINO-PYRIMIDINE AS PROSTAGLANDIN D2 RECEPTOR ANTAGONISTS
  申请人：Lim Sungtaek

  公开号：US20070244131A1

  公开（公告）日：2007-10-18

  The present invention is directed to a compound of Formula (I) wherein Cy 1 , Cy 2 , L 1 , L 2 , and R 1 are as defined herein, a pharmaceutical composition comprising a pharmaceutically effective amount of one or more compounds according to Formula (I) in admixture with a pharmaceutically acceptable carrier, and a method of treating a patient suffering from a PGD2-mediated disorder including, but not limited to, allergic disease (such as allergic rhinitis, allergic conjunctivitis, atopic dermatitis, bronchial asthma and food allergy), systemic mastocytosis, disorders accompanied by systemic mast cell activation, anaphylaxis shock, bronchoconstriction, bronchitis, urticaria, eczema, diseases accompanied by itch (such as atopic dermatitis and urticaria), diseases (such as cataract, retinal detachment, inflammation, infection and sleeping disorders) which is generated secondarily as a result of behavior accompanied by itch (such as scratching and beating), inflammation, chronic obstructive pulmonary diseases, ischemic reperfusion injury, cerebrovascular accident, chronic rheumatoid arthritis, pleurisy, ulcerative colitis and the like by administering to said patient a pharmaceutically effective amount of a compound according to Formula (I).

  本发明涉及一种式（I）的化合物，其中Cy1，Cy2，L1，L2和R1如本文所定义，一种制药组合物，包括一种或多种按照式（I）的化合物的药物有效量与药学可接受载体的混合物，以及一种治疗患有PGD2介导的疾病的患者的方法，包括但不限于过敏性疾病（如过敏性鼻炎，过敏性结膜炎，特应性皮炎，支气管哮喘和食物过敏），全身性肥大细胞病，伴随全身性肥大细胞激活的疾病，过敏性休克，支气管收缩，支气管炎，荨麻疹，湿疹，伴随瘙痒的疾病（如特应性皮炎和荨麻疹），疾病（如白内障，视网膜脱落，炎症，感染和睡眠障碍），这些疾病是由于伴随瘙痒的行为（如搔抓和敲打）而次生产生的，炎症，慢性阻塞性肺疾病，缺血再灌注损伤，脑血管意外，慢性类风湿性关节炎，胸膜炎，溃疡性结肠炎等，通过向该患者注射按照式（I）的化合物的药物有效量。
• 2,6-SUBSTITUTED-4-MONOSUBSTITUTED AMINO-PYRIMIDINE AS PROSTAGLANDIN D2 RECEPTOR ANTAGONISTS
  申请人：STEFANY David

  公开号：US20090036469A1

  公开（公告）日：2009-02-05

  The present invention is directed to a compound of formula (I), wherein R 1 and R 2 are as defined herein, a pharmaceutical composition comprising a pharmaceutically effective amount of one or more compounds of the invention in admixture with a pharmaceutically acceptable carrier, and a method of treating a patient suffering from a PGD2-mediated disorder by administering to said patient a pharmaceutically effective amount of a compound of the invention.

  本发明涉及一种式（I）的化合物，其中R1和R2如本文所定义，以及一种制药组合物，该组合物包含一种或多种本发明化合物的药效量与药物可接受载体混合，并通过向患有PGD2介导的疾病的患者投与本发明化合物的药效量来治疗患者的方法。
• NEW PROCESS FOR PREPARING 2-(3--PHENYL)-2-METHYLPROPRIONIC ACID
  申请人：HANNA Reda G.

  公开号：US20100184979A1

  公开（公告）日：2010-07-22

  This invention is directed to a process for preparing 2-(3-6-[2-(2,4-dichloro-phenyl)-ethylamino]-2-methoxy-pyrimidin-4-yl}-phenyl)-2-methyl-propionic acid.

  本发明涉及一种制备2-(3-6-[2-(2,4-二氯苯基)-乙基氨基]-2-甲氧基嘧啶-4-基}-苯基)-2-甲基-丙酸的方法。