4-(3-羟基丙基)苯基硼酸 | 850568-48-8

• 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: 4-(3-羟基丙基)苯基硼酸
• 中文别名: 4-(3-羟基丙基)苯硼酸
• 英文名称: 4-(3-hydroxypropyl)phenylboronic acid
• 英文别名: [4-(3-hydroxypropyl)phenyl]boronic acid
• CAS: 850568-48-8
• 化学式: C₉H₁₃BO₃
• mdl: MFCD04973734
• 分子量: 180.011
• InChiKey: KCRVWMBFIDPDIF-UHFFFAOYSA-N

物化性质

• 熔点：
  70-74
• 沸点：
  379.9±44.0 °C(Predicted)
• 密度：
  1.17±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.45
• 重原子数：
  13
• 可旋转键数：
  4
• 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

• 危险品标志：
  Xi
• 危险性防范说明：
  P261,P264,P270,P271,P280,P302+P352,P304+P340,P305+P351+P338,P312,P330,P362,P403+P233,P501
• 危险性描述：
  H302,H312,H332

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
4-(3-Hydroxypropyl)phenylboronic acid
Product Name:
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
Wear protective gloves/protective clothing/eye protection/face protection
P280:
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P304+P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing
P405: Store locked up

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Section 3. Composition/information on ingredients.
4-(3-Hydroxypropyl)phenylboronic acid
Ingredient name:
CAS number: 850568-48-8

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Section 4. First aid measures
Immediately wash skin with copious amounts of water for at least 15 minutes while removing
Skin contact:
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.
Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.
Ingestion:

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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.
Storage: Store in closed vessels.

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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
Not specified
Appearance:
Boiling point: No data
Melting point: No data
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：

  4-(3-羟基丙基)苯基硼酸 在 α,α,α-三联吡啶 、 1-chloromethyl-4-fluoro-1,4-diazoniabicyclo[2.2.2]octanebis(tetrafluoroborate) 、 [(terpy)Pd(MeCN)][BF4]2 、 sodium fluoride 作用下， 以 甲醇 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 30.0h， 生成 4-氟苯丙醇
  参考文献：
  名称：

  钯(III)催化芳基硼酸衍生物的氟化

  摘要：

  提出了一种实用的钯催化从芳基硼酸衍生物合成芳基氟化物的方法。该反应操作简单，适合多克规模的合成。反应机制的评估表明单电子转移途径，涉及已分离和表征的 Pd(III) 中间体。

  DOI：

  10.1021/ja405919z
• 作为产物：
  描述：

  1-bromo-4-(3-{2-tetrahydropyranyl}oxypropyl)benzene 在 盐酸 、 正丁基锂 、 硼酸三异丙酯 、 水 作用下， 以 四氢呋喃 、 甲醇 、 正己烷 为溶剂， 反应 3.0h， 生成 4-(3-羟基丙基)苯基硼酸
  参考文献：
  名称：

  Zinc Borates: Functionalized Hard Nucleophiles for Coupling Reactions with Secondary Allylic Acetates

  摘要：

  DOI：

  10.1002/1099-0690(200012)2000:23<3825::aid-ejoc3825>3.3.co;2-7

文献信息

• [EN] PHENOXYPYRIDINYLAMIDE DERIVATIVES AND THEIR USE IN THE TREATMENT OF PDE4 MEDIATED DISEASE STATES<br/>[FR] DÉRIVÉS DE PHÉNOXYPYRIDINYLAMIDE ET LEUR UTILISATION DANS LE TRAITEMENT D'ÉTATS PATHOLOGIQUES INDUITS PAR LA PHOSPHODIÉSTERASE 4 (PDE4)
  申请人：ASTRAZENECA AB

  公开号：WO2009144494A1

  公开（公告）日：2009-12-03

  The present invention provides a compound of a formula (I), wherein the variables are defined herein; to a process for preparing such a compound; and to the use of such a compound in the treatment of a PDE4 mediated disease state.

  本发明提供了一种化合物的公式(I)，其中变量在此定义；以及制备这种化合物的方法；以及在治疗PDE4介导的疾病状态中使用这种化合物。
• 一类端基为3-戊烯基的二氟醚化合物及其合成方法
  申请人：江苏和成新材料有限公司

  公开号：CN112811994A

  公开（公告）日：2021-05-18

  本发明公开了一类端基为3‑戊烯基的二氟醚化合物及其制备方法，所述化合物结构如式A所示。本发明提供的化合物可使得包含其的组合物在维持适当的光学各向异性和介电各向异性的情况下，还具有较宽的向列相温度范围、较大的Kave值和较高的透过率。所述化合物的制备方法，收率高，反应时间短，设计合理，操作简单，适合工业化生产。
• [EN] NOVEL PYRIDINONE DERIVATIVES AND THEIR USE AS POSITIVE ALLOSTERIC MODULATORS OF MGLUR2-RECEPTORS<br/>[FR] NOUVEAUX DERIVES DE PYRIDINONE ET LEUR UTILISATION EN TANT QUE MODULATEURS ALLOSTERIQUES POSITIFS DES RECEPTEURS MGLUR2
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：WO2006030032A1

  公开（公告）日：2006-03-23

  The present invention relates to novel compounds, in particular novel pyridinone derivat ives according to Formula (I) X R1 N Y (I) R2 R3 wherein all radicals are defined in the application. The compounds according to the invention are positive allosteric modulators of metabotropic receptors - subt ype 2 ('mGluR2') which are useful for the treatment or prevention of neurological and psychiatric disorders associated with glutamate dysfunction and diseases in which the mGluR2 subtype of metabotropic receptors is involved. In particular, such diseases are central nervous system disorders selected from the group of anxiety, schizophrenia, migraine, depression, and epilepsy. The invention is also directed to pharmaceutical compositions and processes to prepare such compounds and compositions, as well as to the use of such compounds for the prevention and treatment of such diseases in which mGluR2 is involved.

  本发明涉及新化合物，特别是根据式（I）X R1 N Y（I）R2 R3定义的新吡啶酮衍生物。根据本发明的化合物是代谢型受体-亚型2（'mGluR2'）的阳性变构调节剂，对于治疗或预防与谷氨酸功能障碍相关的神经和精神障碍以及涉及代谢型受体的mGluR2亚型的疾病具有用处。特别是，这些疾病是从焦虑、精神分裂症、偏头痛、抑郁症和癫痫等中枢神经系统障碍组中选择的。该发明还涉及制备此类化合物和组合物的药物组合物和过程，以及利用这类化合物预防和治疗涉及mGluR2的这类疾病。
• [EN] N-(3-(7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)PHENYL)BENZAMIDE DERIVATIVES<br/>[FR] DÉRIVÉS DE N-(3-(7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)PHÉNYL)BENZAMIDE
  申请人：NOVARTIS AG

  公开号：WO2019186343A1

  公开（公告）日：2019-10-03

  The invention relates to compounds of the formula (I) (I) or a pharmaceutically acceptable salt thereof, wherein the substituents are as defined in the specification; to intermediates in the preparation of the compounds, to pharmaceutical compositions comprising the compounds and to use of the compounds in the treatment of disease.

  该发明涉及公式（I）的化合物或其药用可接受的盐，其中取代基如规范中定义；涉及制备该化合物的中间体，包括该化合物的药物组合物以及该化合物在治疗疾病中的用途。
• [EN] ALPHA-AMINO AMIDE DERIVATIVES<br/>[FR] DÉRIVÉS D'ALPHA-AMINO-AMIDE
  申请人：TAISHO PHARMA CO LTD

  公开号：WO2018216823A1

  公开（公告）日：2018-11-29

  Provided are novel compounds represented by the following general formula [1] or pharmaceutically acceptable salts thereof, that inhibit LpxC, as well as pharmaceutical drugs comprising those compounds or pharmaceutically acceptable salts thereof, that exhibit antimicrobial activity against gram-negative bacteria including Pseudomonas aeruginosa and their drug resistant strains and are useful in the treatment of bacterial infections, wherein X is selected from the following formula [2] : Y is selected from the following formula [3].

  提供以下一般式[1]所代表的新化合物或其药用盐，其抑制LpxC，以及包含这些化合物或其药用盐的药物，对包括铜绿假单胞菌及其耐药菌株在内的革兰氏阴性细菌表现出抗微生物活性，并且在治疗细菌感染方面有用，其中X从以下一般式[2]中选择：Y从以下一般式[3]中选择。