3,5-二氟-4-氯苯硼酸 | 864759-63-7

• 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: 3,5-二氟-4-氯苯硼酸
• 英文名称: (4-chloro-3,5-difluorophenyl)boronic acid
• CAS: 864759-63-7
• 化学式: C₆H₄BClF₂O₂
• mdl: MFCD08706254
• 分子量: 192.357
• InChiKey: QFZAPMPDGUNQDD-UHFFFAOYSA-N

物化性质

• 沸点：
  301.2±52.0 °C(Predicted)
• 密度：
  1.50±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.44
• 重原子数：
  12
• 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：
  4

安全信息

• 海关编码：
  2931900090
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3,5-Difluoro-4-chlorophenylboronic acid
Synonyms: 4-Chloro-3,5-difluorophenylboronic acid

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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: 3,5-Difluoro-4-chlorophenylboronic acid
CAS number: 864759-63-7

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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: C6H4BClF2O2
Molecular weight: 192.4

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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：

  3,5-二氟-4-氯苯硼酸 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 五氯化磷 、 三氟化硼乙醚 、 potassium carbonate 作用下， 以 1,4-二氧六环 、 二氯甲烷 、 水 为溶剂， 反应 3.5h， 生成 2,4,6-tri-O-acetyl-3-[4-(4-chloro-3,5-difluorophenyl)-1H-pyrazol-1-yl]-3-deoxy-beta-D-galactopyranosyl chloride
  参考文献：
  名称：

  [EN] NOVEL GALACTOSIDE INHIBITOR OF GALECTINS
  [FR] NOUVEL INHIBITEUR DE GALECTINES DU TYPE GALACTOSIDE

  摘要：

  本发明涉及一种化学式（1）中的D-半乳糖吡喃糖类化合物，其中吡喃糖环为α-D-半乳糖吡喃糖，这些化合物是高亲和力的galectin-3抑制剂，用于治疗炎症；炎症诱导性血栓形成；特应性皮炎；急性冠状动脉综合征；纤维化，如肺纤维化、肝脏纤维化、肾脏纤维化、眼科纤维化和皮肤和心脏的纤维化；局部纤维化，如杜普伊特伦氏病和佩罗尼氏病；其他治疗的纤维化并发症，如冠状支架、胆管支架、脑动脉支架、输尿管支架；硬皮病；瘢痕形成；瘢痕增生；新冠肺炎；急性肺损伤；ARDS；病毒性肺炎；异常瘢痕形成；手术粘连；脓毒性休克；癌症，如结直肠癌、其他胃肠道癌症如胰腺癌、胃癌、胆道癌、肺癌、间皮瘤、女性癌症如乳腺癌、卵巢癌、子宫癌、宫颈癌、输卵管癌、脑癌如髓母细胞瘤、胶质瘤、脑膜瘤、骨骼和肌肉的肉瘤和其他肉瘤、白血病和淋巴瘤，如T细胞淋巴瘤；移植排斥；转移性癌症；衰老；痴呆症；阿尔茨海默病；TGFbeta驱动的骨疾病，如骨发育不全；肺动脉高压；自身免疫疾病，如牛皮癣、类风湿关节炎、类风湿肺；克罗恩病、溃疡性结肠炎、强直性脊柱炎、系统性红斑狼疮；病毒感染，如流感病毒、HIV、疱疹病毒、冠状病毒、丙型肝炎；代谢紊乱；心脏病；心力衰竭；病理性血管生成，如眼部血管生成或与眼部血管生成相关的疾病或症状，例如与癌症相关的新血管生成；眼部疾病，如老年性黄斑变性和角膜新血管生成；动脉粥样硬化；代谢性疾病；糖尿病；1型糖尿病；2型糖尿病；胰岛素抵抗；肥胖；马凡氏综合征；洛伊斯-迪茨综合征；肾病；舒张期心力衰竭；PD1和其他CPI疗法的肺纤维化并发症；哮喘和其他间质性肺疾病，包括赫尔曼斯基-普德拉克综合征、肝脏疾病，如非酒精性脂肪性肝炎或非酒精性脂肪肝病；子宫疾病，如子宫肌瘤和子宫或宫颈纤维化。

  公开号：

  WO2021001538A1

文献信息

• [EN] SUBSTITUTED PYRAZOLE AND PYRROLE COMPOUNDS AND METHODS FOR USING THEM FOR INHIBITION OF INITIATION OF TRANSLATION AND TREATMENT OF DISEASES AND DISORDERS RELATING THERETO<br/>[FR] COMPOSÉS PYRAZOLE ET PYRROLE SUBSTITUÉS ET PROCÉDÉS D'UTILISATION DE CES DERNIERS POUR L'INHIBITION DE L'INITIATION DE LA TRADUCTION ET LE TRAITEMENT DE MALADIES ET DE TROUBLES ASSOCIÉS À CETTE DERNIÈRE
  申请人：BANTAM PHARMACEUTICAL LLC

  公开号：WO2016196644A1

  公开（公告）日：2016-12-08

  Disclosed are pyrazole compounds, as well as pharmaceutical compositions and methods of use thereof. One embodiment is a compound having the structure (I) and pharmaceutically acceptable salts and /V-oxides thereof, wherein X1, X2, Z1, Z2, the ring system denoted by "a", R1, A1A, L1B, A1B, L1A, L2, Q, L3, R3, A4A, L4B, A4B, L4A, R4, L5, and R5 are as described herein. In certain embodiments, compounds disclosed herein disrupt the elF4E/eiF4G interaction, and can be used to treat hyperproliferative disorder, a neurological disease or disorder, or autism.

  揭示了吡唑化合物，以及其药物组合物和使用方法。其中一种实施例是具有结构（I）及其药用可接受的盐和/或氧化物，其中X1、X2、Z1、Z2、由“a”表示的环系统、R1、A1A、L1B、A1B、L1A、L2、Q、L3、R3、A4A、L4B、A4B、L4A、R4、L5和R5如本文所述。在某些实施例中，本文所披露的化合物破坏elF4E/eiF4G相互作用，并可用于治疗过度增殖性疾病、神经系统疾病或障碍，或自闭症。
• PYRAZOLO[1,5-a]PYRIMIDINE COMPOUND
  申请人：Eisai R&D Management Co., Ltd.

  公开号：US20180057499A1

  公开（公告）日：2018-03-01

  The compounds represented by formulas (I) to (XVIII) or pharmaceutically acceptable salts thereof.

  由化学式（I）到（XVIII）表示的化合物或其药用盐。
• SALT OF PYRAZOLO[1,5-a]PYRIMIDINE COMPOUND AND CRYSTALS THEREOF
  申请人：Eisai R&D Management Co., Ltd.

  公开号：US20210107907A1

  公开（公告）日：2021-04-15

  A salt of the compound represented by formula (1) and crystals thereof having the potential to be used as drug substances for pharmaceutical products.

  由化学式（1）表示的化合物的盐及其晶体具有作为制药产品药物物质的潜力。
• Revisiting Pyrazolo[3,4-<i>d</i>]pyrimidine Nucleosides as Anti-<i>Trypanosoma cruzi</i> and Antileishmanial Agents
  作者：Jakob Bouton、Ludmila Ferreira de Almeida Fiuza、Camila Cardoso Santos、Maria Angela Mazzarella、Maria de Nazaré Correia Soeiro、Louis Maes、Izet Karalic、Guy Caljon、Serge Van Calenbergh

  DOI：10.1021/acs.jmedchem.1c00135

  日期：2021.4.8

  for new drug discovery. As both kinetoplastid parasites are incapable of de novo purine synthesis, they depend on purine salvage pathways that allow them to acquire and process purines from the host to meet their demands. Purine nucleoside analogues therefore constitute a logical source of potential antiparasitic agents. Earlier optimization efforts of the natural product tubercidin (7-deazaadenosine)

  恰加斯病和内脏利什曼病是导致世界各地众多死亡的两种被忽视的热带病。对于这两种方法，目前的治疗方法都远远不够，导致对新药发现的持续需求。由于两种运动质体寄生虫均无法进行嘌呤从头合成，因此它们依赖于嘌呤挽救途径，从而使它们能够从宿主处获取和加工嘌呤来满足其需求。因此，嘌呤核苷类似物构成潜在抗寄生虫剂的逻辑来源。天然产物结核菌素（7-脱氮杂腺苷）的早期优化工作涉及对核碱基7位和呋喃核糖3'位的修饰，从而产生了具有强效抗布鲁氏锥虫和抗克鲁氏锥虫的类似物活动。在这项工作中，我们报告了3'-和7-修饰的吡唑并[3,4- d ]嘧啶核苷的设计和合成，并评估了它们作为抗克氏锥虫和抗疟药的潜力。选择了一种化合物在急性恰加斯病小鼠模型中进行体内评估。
• Synthesis and SAR Studies of 1<i>H</i>-Pyrrolo[2,3-<i>b</i>]pyridine-2-carboxamides as Phosphodiesterase 4B (PDE4B) Inhibitors
  作者：Anish K. Vadukoot、Swagat Sharma、Christopher D. Aretz、Sushil Kumar、Nagsen Gautam、Yazen Alnouti、Amy L. Aldrich、Cortney E. Heim、Tammy Kielian、Corey R. Hopkins

  DOI：10.1021/acsmedchemlett.9b00369

  日期：2020.10.8

  Herein we report the synthesis, SAR, and biological evaluation of a series of 1H-pyrrolo[2,3-b]pyridine-2-carboxamide derivatives as selective and potent PDE4B inhibitors. Compound 11h is a PDE4B preferring inhibitor and exhibited acceptable in vitro ADME and significantly inhibited TNF-α release from macrophages exposed to pro-inflammatory stimuli (i.e., lipopolysaccharide and the synthetic bacterial

  在此，我们报告了一系列 1 H-吡咯并[2,3 - b ]吡啶-2-甲酰胺衍生物作为选择性和有效的 PDE4B 抑制剂的合成、SAR 和生物学评价。化合物11h是 PDE4B 首选抑制剂，表现出可接受的体外ADME，并显着抑制了巨噬细胞暴露于促炎刺激物（即脂多糖和合成细菌脂肽 Pam3Cys）的 TNF-α 释放。此外，11h对一组 CNS 受体具有选择性，并且代表了在 CNS 疾病环境中进一步优化和临床前测试的极好先导。