3-(2-羟基丙烷-2-基)苯硼酸 | 955369-43-4

• 物质功能分类: 化学试剂 - 有机试剂 - 硼酸
• 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-羟基丙烷-2-基)苯硼酸
• 英文名称: (3-(2-hydroxypropan-2-yl)phenyl)boronic acid
• 英文别名: [3-(2-hydroxypropan-2-yl)phenyl]boronic acid
• CAS: 955369-43-4
• 化学式: C₉H₁₃BO₃
• mdl: MFCD09992906
• 分子量: 180.011
• InChiKey: GWCVKWLBDVTRQX-UHFFFAOYSA-N

物化性质

• 熔点：
  110 - 116°C
• 密度：
  1.16±0.1 g/cm3 (20 ºC 760 Torr)
• 溶解度：
  可溶于DMSO（少许）、甲醇（少许）

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  60.7
• 氢给体数：
  3
• 氢受体数：
  3

安全信息

• 海关编码：
  2931900090
• 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-Hydroxypropan-2-yl)phenylboronic 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-(2-Hydroxypropan-2-yl)phenylboronic acid
CAS number: 955369-43-4

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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: C9H13BO3
Molecular weight: 180.0

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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.

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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-羟基丙烷-2-基)苯硼酸 、 4-氯-3-碘(1h)吲唑 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 sodium carbonate 作用下， 以 乙醇 、 水 、 甲苯 为溶剂， 反应 16.0h， 以6%的产率得到2-[3-(4-chloro-2H-indazol-3-yl)phenyl]propan-2-ol
  参考文献：
  名称：

  3-芳基吲唑类化合物作为选择性MEK4抑制剂的合成与生物学评估。

  摘要：

  在这里，我们报告发现了一系列新型的高效和选择性促分裂原活化蛋白激酶激酶4（MEK4）抑制剂。MEK4是MAPK信号通路中的上游激酶，可响应促有丝分裂和细胞应激反应而使p38 MAPK和JNK磷酸化。MEK4过度表达，并在晚期前列腺癌病变中诱导转移。然而，由于尚未开发出靶向MEK4的选择性化学探针，因此MEK4作为肿瘤靶标的价值尚未得到药理学验证。通过结构-活性关系和分子建模对该系列的优化导致鉴定了化合物6 ff（4-（6-氟-2H-吲唑-3-基）苯甲酸），这是一种高效且选择性的MEK4抑制剂。

  DOI：

  10.1002/cmdc.201900019
• 作为产物：
  描述：

  2-羟基-2-(3-溴苯基)丙烷 在 正丁基锂 、 硼酸三异丙酯 作用下， 以 四氢呋喃 、 正己烷 、 水 为溶剂， 反应 1.16h， 生成 3-(2-羟基丙烷-2-基)苯硼酸
  参考文献：
  名称：

  Dihydropyrazolopyrimidinone derivatives

  摘要：

  该发明涉及一般式（I）的化合物，其中Ar1是可选择取代的芳基或杂环芳基；R1是可选择取代的较低烷基、较低烯烃基、较低炔烃基或环状较低烷基基团，或是具有取代基的芳基、芳基烷基或杂环芳基；R2是氢原子、较低烷基基团、较低烯烃基团或较低炔烃基团，或是具有取代基的芳基、芳基烷基或杂环芳基；R3是氢原子或较低烷基基团；R4是氢原子、卤素原子、羟基、较低烷基基团或—N(R1k)R1m基团；T和U是氮原子或亚甲基基团等。该发明的化合物具有出色的Weel激酶抑制作用，因此在药物领域中特别适用于治疗各种癌症。

  公开号：

  US20070254892A1

文献信息

• [EN] NOVEL SUBSTITUTED 6,7-DIHYDRO-5H-BENZO[7]ANNULENE COMPOUNDS, PROCESSES FOR THEIR PREPARATION AND THERAPEUTIC USES THEREOF<br/>[FR] NOUVEAUX COMPOSÉS 6,7-DIHYDRO-5H-BENZO[7]ANNULÈNE SUBSTITUÉS, PROCÉDÉS PERMETTANT LEUR PRÉPARATION ET LEURS UTILISATIONS THÉRAPEUTIQUES
  申请人：SANOFI SA

  公开号：WO2021063967A1

  公开（公告）日：2021-04-08

  The present invention relates to a compound of the formula (I) wherein Ar represents a phenyl or a 6-membered heteroaryl group, R1 and R2 represent independently a hydrogen atom or a deuterium atom, R3 represents (1) a -COR4 group, (2) a -BOR5OR6 group, (3) a -X-Z group, (4) a (C1-C6)alkyl group or a (C1-C6)alkenyl group, (5) a -X-S(O)n(R7)p(R8)q group, (6) a halogen atom, a -NH2 group or a -CN group, (7) a -O-R11 group, (8) a -NH-COR9 group, (9) a -C(=NH)NHOH group, (10) a -NH-C(NH)-R9' group, or (11) a -NHCOCOOR12 group or a -NHCOCONR12'R12'' group, X represents a bond, a -NH- group, a -CONH- group or a -CO- group, Z represents a 4 or 5-membered cycloalkyl, a 4 or 5-membered heterocylcloalkyl group, a 4 or 5-membered heteroaryl group or a phenyl group or a pharmaceutically acceptable salt thereof. The present invention further relates to a medicament comprising said compound of formula (I) and to said compound of formula (I) for use as an inhibitor and degrader of estrogen receptors.

  本发明涉及一种化合物，其化学式为（I），其中Ar代表苯基或6-成员杂芳基，R1和R2分别代表氢原子或氘原子，R3代表（1）-COR4基团，（2）-BOR5OR6基团，（3）-X-Z基团，（4）（C1-C6）烷基或（C1-C6）烯基，（5）-X-S(O)n(R7)p(R8)q基团，（6）卤素原子，-NH2基团或-CN基团，（7）-O-R11基团，（8）-NH-COR9基团，（9）-C(=NH)NHOH基团，（10）-NH-C(NH)-R9'基团，或（11）-NHCOCOOR12基团或-NHCOCONR12'R12''基团，X代表键，-NH-基团，-CONH-基团或-CO-基团，Z代表4或5-成员环烷基，4或5-成员杂环烷基，4或5-成员杂芳基或苯基或其药学上可接受的盐。本发明还涉及包含上述化合物的药物，以及用于作为雌激素受体的抑制剂和降解剂的化合物（I）。
• 一种共轭小分子热电材料及其制备方法
  申请人：南昌航空大学

  公开号：CN113214189B

  公开（公告）日：2023-01-24

  本发明公开了一种共轭小分子热电材料及其制备方法，所述制备方法包括：通过(E)‑4‑2‑4‑7‑4‑[双(4‑甲氧基苯基)氨基]苯基}苯并[c][1,2,5]噻二唑‑4‑基}‑3‑甲基丁‑1,3‑二烯‑2‑基}氧基}丙‑2‑基}苯基}硼酸和2,8‑二溴‑6,6,12,12‑四己基‑6,12‑二氢茚并[1,2‑b]芴发生偶联反应，得到本发明的共轭小分子热电材料(E)‑3‑2‑3‑8‑3‑2‑(E)‑4‑7‑4‑[双(4‑甲氧基苯基)氨基]苯基}苯并[c][1,2,5]噻二唑‑4‑基}‑3‑氰基‑1,3‑二烯基‑2‑基}氧基}丙‑2‑基}苯基}‑6,6,12,12‑四己基‑6,12‑二氢茚并[1,2‑b]‑2‑基}苯基}丙‑2‑基}氧基}‑2‑7‑4‑[(3‑甲氧基苯基)(4‑甲氧基苯基)氨基]苯基}苯并[c][1,2,5]噻二唑‑4‑基}亚甲基}丁‑3‑烯腈。本发明提供的共轭小分子热电材料具有良好的溶液加工性、高的电导率以及高的功率因数。制备的共轭小分子热电材料的产物结构式如下：
• Dihydropyrazolopyrimidinone Derivatives
  申请人：Sakamoto Toshihiro

  公开号：US20100063024A1

  公开（公告）日：2010-03-11

  The invention relates to compounds of a general formula (I): wherein Ar 1 is an optionally-substituted aryl or heteroaromatic group; R 1 is an optionally-substituted lower alkyl, lower alkenyl, lower alkynyl or cyclo-lower alkyl group, or is an aryl, aralkyl or heteroaromatic group optionally having a substituent; R 2 is a hydrogen atom, a lower alkyl group, a lower alkenyl group or a lower alkynyl group, or is an aryl, aralkyl or heteroaromatic group optionally having a substituent; R 3 is a hydrogen atom or a lower alkyl group; R 4 is a hydrogen atom, a halogen atom, a hydroxyl group, a lower alkyl group or a group of —N(R 1k )R 1m ; T and U are a nitrogen atom or a methine group, etc. The compounds of the invention have excellent Weel kinase-inhibitory effect and are therefore useful in the field of medicines, especially treatment of various cancers.

  本发明涉及一般式（I）的化合物：其中Ar1是可选取取代基的芳基或杂环芳基基团；R1是可选取取代基的低碳基、低烯基、低炔基或环低碳基基团，或是带取代基的芳基、芳基烷基或杂环芳基基团；R2是氢原子、低碳基、低烯基或低炔基，或是带取代基的芳基、芳基烷基或杂环芳基基团；R3是氢原子或低碳基；R4是氢原子、卤素原子、羟基、低碳基或-N（R1k）R1m基团；T和U是氮原子或甲基烷基等。本发明的化合物具有出色的Weel激酶抑制作用，因此在药物领域中特别适用于治疗各种癌症。
• DIHYDROPYRAZOLOPYRIMIDINONE DERIVATIVES
  申请人：Sagara Takeshi

  公开号：US20110189130A1

  公开（公告）日：2011-08-04

  The invention relates to compounds of a general formula (I): wherein Ar 1 is an optionally-substituted aryl or heteroaromatic group; R 1 is an optionally-substituted lower alkyl, lower alkenyl, lower alkynyl or cyclo-lower alkyl group, or is an aryl, aralkyl or heteroaromatic group optionally having a substituent; R 2 is a hydrogen atom, a lower alkyl group, a lower alkenyl group or a lower alkynyl group, or is an aryl, aralkyl or heteroaromatic group optionally having a substituent; R 3 is a hydrogen atom or a lower alkyl group; R 4 is a hydrogen atom, a halogen atom, a hydroxyl group, a lower alkyl group or a group of —N(R 1k )R 1m ; T and U are a nitrogen atom or a methine group, etc. The compounds of the invention have excellent Weel kinase-inhibitory effect and are therefore useful in the field of medicines, especially treatment of various cancers.

  本发明涉及一般式（I）的化合物：其中Ar1是可选取取代基的芳基或杂环芳基基团；R1是可选取取代基的低碳基，低碳烯基，低碳炔基或环状低碳基基团，或是可选取取代基的芳基，芳基烷基或杂环芳基基团；R2是氢原子，低碳基，低碳烯基或低碳炔基，或是可选取取代基的芳基，芳基烷基或杂环芳基基团；R3是氢原子或低碳基；R4是氢原子，卤素原子，羟基，低碳基或-N（R1k）R1m的基团；T和U是氮原子或甲基烷基等。本发明的化合物具有优异的Weel激酶抑制作用，因此在药物领域，特别是用于治疗各种癌症方面具有应用价值。
• Substituted pyrazolo[3,4-d]pyrimidinone derivatives
  申请人：Banyu Pharmaceutical Co., Ltd.

  公开号：US07834019B2

  公开（公告）日：2010-11-16

  The invention relates to compounds of a general formula (I): wherein Ar1 is an optionally-substituted aryl or heteroaromatic group; R1 is an optionally-substituted lower alkyl, lower alkenyl, lower alkynyl or cyclo-lower alkyl group, or is an aryl, aralkyl or heteroaromatic group optionally having a substituent; R2 is a hydrogen atom, a lower alkyl group, a lower alkenyl group or a lower alkynyl group, or is an aryl, aralkyl or heteroaromatic group optionally having a substituent; R3 is a hydrogen atom or a lower alkyl group; R4 is a hydrogen atom, a halogen atom, a hydroxyl group, a lower alkyl group or a group of —N(R1k)R1m; T and U are a nitrogen atom or a methine group, etc. The compounds of the invention have excellent Weel kinase-inhibitory effect and are therefore useful in the field of medicines, especially treatment of various cancers.

  本发明涉及一般式（I）的化合物：其中Ar1是可选取代的芳基或杂芳基基团；R1是可选取代的低烷基、低烯基、低炔基或环低烷基基团，或是一个芳基、芳基烷基或可选带有取代基的杂芳基基团；R2是氢原子、低烷基、低烯基或低炔基，或是一个芳基、芳基烷基或可选带有取代基的杂芳基基团；R3是氢原子或低烷基；R4是氢原子、卤素原子、羟基、低烷基或—N（R1k）R1m的基团；T和U是氮原子或甲基基团等。本发明的化合物具有优异的Weel激酶抑制作用，因此在药物领域，特别是治疗各种癌症方面具有用途。