2-氯-3-氟苯硼酸 | 871329-52-1

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟苯硼酸系列
• 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-氯-3-氟苯硼酸
• 中文别名: 3-氟-2-氯苯硼酸；2-氯-3-氟苯基硼酸
• 英文名称: (2-chloro-3-fluorophenyl)boronic acid
• 英文别名: 2-Chloro-3-fluorophenylboronic acid
• CAS: 871329-52-1
• 化学式: C₆H₅BClFO₂
• mdl: MFCD07363741
• 分子量: 174.367
• InChiKey: TYOGIUGNZOBBHE-UHFFFAOYSA-N

物化性质

• 熔点：
  80-84
• 沸点：
  313.4±52.0 °C(Predicted)
• 密度：
  1.41±0.1 g/cm3(Predicted)
• 溶解度：
  溶于甲醇

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  40.5
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S39
• 危险类别码：
  R37/38,R41
• 海关编码：
  2931900090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Chloro-3-fluorophenylboronic acid
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H315: Causes skin irritation
H318: Causes serious eye damage
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
P280: Wear protective gloves/protective clothing/eye protection/face protection
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing

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Section 3. Composition/information on ingredients.
Ingredient name: 2-Chloro-3-fluorophenylboronic acid
CAS number: 871329-52-1

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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.
Storage: Store in closed vessels, refrigerated.

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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
No data
Boiling point:
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C6H5BClFO2
Molecular weight: 174.4

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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, hydrogen chloride, hydrogen fluoride.

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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-氯-3-氟苯硼酸 在 四(三苯基膦)钯 、 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物 、 caesium carbonate 作用下， 以 乙腈 为溶剂， 反应 7.25h， 生成 3-(2-Chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine
  参考文献：
  名称：

  [EN] SUBSTITUTED 1H-PYRROLO [2,3-B] PYRIDINE AND 1H-PYRAZOLO [3, 4-B] PYRIDINE DERIVATIVES AS SALT INDUCIBLE KINASE 2 (SIK2) INHIBITORS
  [FR] DÉRIVÉS SUBSTITUÉS DE 1H-PYRROLO[2,3-B]PYRIDINE ET 1H-PYRAZOLO[3,4-B]PYRIDINE EN TANT QU'INHIBITEURS DE KINASES 2 INDUCTIBLES PAR UN SEL (SIK2)

  摘要：

  本发明涉及符合以下公式I、IA或IB的化合物：药学上可接受的组合物、其盐、它们的合成以及它们作为SIK2抑制剂的用途，包括这些化合物以及使用这些化合物治疗各种疾病和/或紊乱的方法，如癌症、中风、心血管疾病、肥胖和2型糖尿病。

  公开号：

  WO2014093383A1

文献信息

• CYCLIC ETHER PYRAZOL-4-YL-HETEROCYCLYL-CARBOXAMIDE COMPOUNDS AND METHODS OF USE
  申请人：Genentech, Inc.

  公开号：US20140088117A1

  公开（公告）日：2014-03-27

  Cyclic ether pyrazol-4-yl-heterocyclyl-carboxamide compounds of Formula I, including stereoisomers, geometric isomers, tautomers, and pharmaceutically acceptable salts thereof, wherein R 2 is a cyclic ether and X is thiazolyl, pyrazinyl, pyridinyl, or pyrimidinyl, are useful for inhibiting Pim kinase, and for treating disorders such as cancer mediated by Pim kinase. Methods of using compounds of Formula I for in vitro, in situ, and in vivo diagnosis, prevention or treatment of such disorders in mammalian cells, or associated pathological conditions, are disclosed.

  公式I的环醚吡唑-4-基-杂环基-羧酰胺化合物，包括立体异构体、几何异构体、互变异构体和其药学上可接受的盐，其中R2为环醚，X为噻唑基、吡啶基、吡啶基或嘧啶基，可用于抑制Pim激酶，并用于治疗由Pim激酶介导的癌症等疾病。公开了使用公式I化合物进行体外、体内和体内诊断、预防或治疗哺乳动物细胞中的这类疾病或相关病理条件的方法。
• The development of highly potent and selective small molecule correctors of Z α1-antitrypsin misfolding
  作者：John Liddle、Andrew C. Pearce、Christopher Arico-Muendel、Svetlana Belyanskaya、Andrew Brewster、Murray Brown、Chun-wa Chung、Alexis Denis、Nerina Dodic、Anthony Dossang、Peter Eddershaw、Diana Klimaszewska、Imran Haq、Duncan S. Holmes、Alistair Jagger、Toral Jakhria、Emilie Jigorel、Ken Lind、Jeff Messer、Margaret Neu、Allison Olszewski、Riccardo Ronzoni、James Rowedder、Martin Rüdiger、Steve Skinner、Kathrine J. Smith、Lionel Trottet、Iain Uings、Zhengrong Zhu、James A. Irving、David A. Lomas

  DOI：10.1016/j.bmcl.2021.127973

  日期：2021.6

  intracellular polymerisation of mutant α1-antitrypsin protein within the endoplasmic reticulum (ER) of hepatocytes. Small molecules that bind and stabilise Z α1-antitrypsin were identified via a DNA-encoded library screen. A subsequent structure based optimisation led to a series of highly potent, selective and cellular active α1-antitrypsin correctors.

  α1-抗胰蛋白酶缺乏症的特征是肝细胞内质网 (ER) 内突变型 α1-抗胰蛋白酶蛋白的错误折叠和细胞内聚合。通过 DNA 编码库筛选鉴定出结合并稳定 Z α 1 -抗胰蛋白酶的小分子。随后基于结构的优化产生了一系列高效、选择性和细胞活性的 α1-抗胰蛋白酶校正剂。
• Discovery of 6-(2,4-Dichlorophenyl)-5-[4-[(3<i>S</i>)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7<i>H</i>-benzo[7]annulene-2-carboxylic acid (SAR439859), a Potent and Selective Estrogen Receptor Degrader (SERD) for the Treatment of Estrogen-Receptor-Positive Breast Cancer
  作者：Youssef El-Ahmad、Michel Tabart、Frank Halley、Victor Certal、Fabienne Thompson、Bruno Filoche-Rommé、Florence Gruss-Leleu、Claire Muller、Maurice Brollo、Laurence Fabien、Véronique Loyau、Luc Bertin、Patrick Richepin、Fabienne Pilorge、Pascal Desmazeau、Chrystelle Girardet、Sylvie Beccari、Audrey Louboutin、Gilles Lebourg、Jacques Le-Roux、Corinne Terrier、François Vallée、Valérie Steier、Magali Mathieu、Alexey Rak、Pierre-Yves Abecassis、Pascale Vicat、Tsiala Benard、Monsif Bouaboula、Fangxian Sun、Maysoun Shomali、Andrew Hebert、Mikhail Levit、Hong Cheng、Albane Courjaud、Celine Ginesty、Christelle Perrault、Carlos Garcia-Echeverria、Gary McCort、Laurent Schio

  DOI：10.1021/acs.jmedchem.9b01293

  日期：2020.1.23

  are estrogen receptor alpha (ERα) positive (ER+), and resistance to current hormone therapies occurs in one-third of ER+ patients. Tumor resistance is still ERα-dependent, but mutations usually confer constitutive activation to the hormone receptor, rendering ERα modulator drugs such as tamoxifen and aromatase inhibitors ineffective. Fulvestrant is a potent selective estrogen receptor degrader (SERD)

  超过75％的乳腺癌是雌激素受体α（ERα）阳性（ER +），并且对当前激素疗法的耐药性发生在三分之一的ER +患者中。肿瘤抵抗力仍然是ERα依赖性的，但是突变通常会赋予激素受体组成性激活作用，从而使ERα调节剂药物如他莫昔芬和芳香化酶抑制剂失效。Fulvestrant是一种有效的选择性雌激素受体降解剂（SERD），可在耐药性肿瘤中降解ERα受体，并已被批准用于抗雌激素治疗后治疗激素受体阳性的转移性乳腺癌。然而，氟维司群在人体内显示出较差的药代动力学性质，低溶解度，弱渗透性和高新陈代谢，从而限制了其对不方便的肌内注射的给药。
• NOVEL HETEROCYCLIC COMPOUNDS AND USE THEREOF IN MEDICINE AND IN COSMETICS
  申请人：GALDERMA RESEARCH & DEVELOPMENT

  公开号：US20180050992A1

  公开（公告）日：2018-02-22

  The invention relates to novel heterocyclic compounds of general formula (I), as well as their pharmaceutically acceptable salts, and their enantiomers. The invention also relates to the use thereof as a medicinal product, preferably in the prevention and/or treatment of inflammatory diseases with a neurogenic component or use thereof as a cosmetic. The compounds of the present invention act as antagonists of the CGRP-R receptor.

  这项发明涉及一般式(I)的新型杂环化合物，以及它们的药用盐和对映体。该发明还涉及将其用作药物产品，优选用于预防和/或治疗具有神经源性成分的炎症性疾病，或将其用作化妆品。本发明的化合物作为CGRP-R受体的拮抗剂。
• Discovery of LYC-55716: A Potent, Selective, and Orally Bioavailable Retinoic Acid Receptor-Related Orphan Receptor-γ (RORγ) Agonist for Use in Treating Cancer
  作者：Thomas D. Aicher、Chad A. Van Huis、Alexander R. Hurd、Donald J. Skalitzky、Clarke B. Taylor、Omar M. Beleh、Gary Glick、Peter L. Toogood、Bing Yang、Tao Zheng、Changxin Huo、Jie Gao、Chenxi Qiao、Xiaolong Tian、Junping Zhang、Kellie Demock、Ling-Yang Hao、Charles A. Lesch、Rodney W. Morgan、Jacques Moisan、Yahong Wang、JoAnn Scatina、Chrystal M. Paulos、Weiping Zou、Laura L. Carter、Xiao Hu

  DOI：10.1021/acs.jmedchem.1c00731

  日期：2021.9.23

  hypothesized to render immune infiltrates more effective at countering tumor growth. To test this hypothesis, a family of benzoxazines was optimized to provide LYC-55716 (37c), a potent, selective, and orally bioavailable small-molecule RORγ agonist. LYC-55716 decreases tumor growth and enhances survival in preclinical tumor models and was nominated as a clinical development candidate for evaluation in

  视黄酸受体相关孤儿受体 γ（RORc、RORγ 或 NR1F3）是核受体主转录因子，可驱动产生 IL-17 的 T 辅助细胞 (Th17)、细胞毒性 T 细胞 (Tc17) 和细胞的功能和发育。先天淋巴细胞的亚群。假设肿瘤微环境中 RORγ + T 细胞的激活可以使免疫浸润更有效地对抗肿瘤生长。为了检验这一假设，对苯并嗪家族进行了优化，以提供 LYC-55716 ( 37c )，这是一种有效的、选择性的、口服生物可利用的小分子 RORγ 激动剂。 LYC-55716 可减少临床前肿瘤模型中的肿瘤生长并提高生存率，并被提名为用于实体瘤患者评估的临床开发候选药物。