4-氨基-2-氯苯硼酸频那醇酯 | 877160-63-9

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物 - 羧酸酯及其衍生物
• 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-氨基-2-氯苯硼酸频那醇酯
• 英文名称: 3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• CAS: 877160-63-9
• 化学式: C₁₂H₁₇BClNO₂
• 分子量: 253.536
• InChiKey: YKQXROMICPMQBZ-UHFFFAOYSA-N

物化性质

• 沸点：
  374.5±32.0 °C(Predicted)
• 密度：
  1.15±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.22
• 重原子数：
  17
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  44.5
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2934999090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  | -20°C |

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Amino-2-chlorophenylboronic acid, pinacol ester
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: 4-Amino-2-chlorophenylboronic acid, pinacol ester
CAS number: 877160-63-9

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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, under −20◦C.
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: C12H17BClNO2
Molecular weight: 253.5

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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, nitrogen oxides, hydrogen chloride.

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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-氨基-2-氯苯硼酸频那醇酯 在 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物 、 1-羟基苯并三唑 、 caesium carbonate 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 二氯甲烷 、 水 、 乙腈 为溶剂， 反应 0.5h， 生成 N-(2,4'-dichloro-2'-(trifluoromethoxy)-[1,1'-biphenyl]-4-yl)-2-(4-(ethylsulfonyl)phenyl)acetamide
  参考文献：
  名称：

  Discovery of Biaryl Amides as Potent, Orally Bioavailable, and CNS Penetrant RORγt Inhibitors

  摘要：

  A novel series of biaryl amides was identified as ROR gamma t inhibitors through core replacement of a starting hit 1. Structure activity relationship exploration on the biaryl moiety led to discovery of potent ROR gamma t inhibitors with good oral bioavailability and CNS penetration. Compounds 9a and 9g demonstrated excellent in vivo efficacy in EAE mice dose dependently with once daily oral administration.

  DOI：

  10.1021/acsmedchemlett.5b00122
• 作为产物：
  描述：

  2-氯-4-硝基苯胺 在 亚硝酸特丁酯 、 5%-palladium/activated carbon 、 2-(4-联苯基)-5-苯基唑 、 氢气 作用下， 以 甲醇 、 乙腈 为溶剂， 20.0 ℃ 、101.33 kPa 条件下， 反应 8.0h， 生成 4-氨基-2-氯苯硼酸频那醇酯
  参考文献：
  名称：

  Sandmeyer型转化合成三甲基锡烷基芳基硼酸酯化合物及其在化学选择性交叉偶联反应中的应用

  摘要：

  描述了一种基于Sandmeyer型反应的合成方法，可从硝基苯胺衍生物中获得锡和硼取代的芳烃。该转化可用于合成一系列官能化的三甲基锡烷基芳基硼酸酯。此外，还探索了Stille和Suzuki-Miyaura交叉偶联反应的化学选择性反应，并通过进行连续的一锅法式Stille和Suzuki-Miyaura交叉偶联反应合成了一系列m-和对-三苯基衍生物。

  DOI：

  10.1021/jo402618r

文献信息

• [EN] ANTIVIRAL COMPOUNDS<br/>[FR] COMPOSÉS ANTIVIRAUX
  申请人：HOFFMANN LA ROCHE

  公开号：WO2014135471A1

  公开（公告）日：2014-09-12

  The present invention discloses compounds of Formula (I): wherein the variables in Formula (I) are defined as described herein. Also disclosed are pharmaceutical compositions containing such compounds and methods for using the compounds of Formula (I) in the prevention or treatment of HCV infection.

  本发明公开了化合物的结构式（I）：其中式（I）中的变量如本文所述。还公开了含有这种化合物的药物组合物，以及使用式（I）中的化合物预防或治疗HCV感染的方法。
• Discovery of Pyridazinone and Pyrazolo[1,5-<i>a</i>]pyridine Inhibitors of C-Terminal Src Kinase
  作者：Daniel P. O’Malley、Vijay Ahuja、Brian Fink、Carolyn Cao、Cindy Wang、Jesse Swanson、Susan Wee、Ashvinikumar V. Gavai、John Tokarski、David Critton、Anthony A. Paiva、Benjamin M. Johnson、Nicolas Szapiel、Dianlin Xie

  DOI：10.1021/acsmedchemlett.9b00354

  日期：2019.10.10

  C-terminal Src kinase (CSK) functions as a negative regulator of T cell activation through inhibitory phosphorylation of LCK, so inhibitors of CSK are of interest as potential immuno-oncology agents. Screening of an internal kinase inhibitor collection identified pyridazinone lead 1, and a series of modifications led to optimized compound 13. Compound 13 showed potent activity in biochemical and cellular

  C端Src激酶（CSK）通过LCK的抑制性磷酸化作用，成为T细胞活化的负调节剂，因此CSK抑制剂作为潜在的免疫肿瘤治疗剂受到关注。内部激酶抑制剂集合的筛选确定了哒嗪酮先导1，一系列修饰导致化合物13的优化。化合物13在体外的生化和细胞测定中显示出有效的活性，并显示出增加由T细胞受体信号传导诱导的T细胞增殖的能力。口服给药后，化合物13在小鼠中的暴露时间延长，并在给药后6 h在小鼠脾脏中产生功能性反应（LCK磷酸化水平降低）。
• Novel Compounds as Diacylglycerol Acyltransferase Inhibitors
  申请人：CHRISTENSEN Rowena

  公开号：US20150307445A1

  公开（公告）日：2015-10-29

  This invention relates to novel compounds which are inhibitors of acyl coenzymeA: diacylglycerol acyltransferase 1 (DGAT-1), to pharmaceutical compositions containing them, to processes for their preparation, and to their use in therapy for the prevention or treatment of diseases related to DGAT-1 dysfunction or where modulation of DGAT-1 activity may have therapeutic benefit including but not limited to obesity, obesity related disorders, hypertriglyceridemia, hyperlipoproteinemia, chylomicronemia, dyslipidemia, non-alcoholic steatohepatitis, diabetes, insulin resistance, metabolic syndrome, hepatitis C virus infection and acne or other skin disorders.

  这项发明涉及一种新型化合物，它们是酰辅酶A：二酰基甘油酰基转移酶1（DGAT-1）的抑制剂，以及含有它们的药物组合物，它们的制备方法，以及它们在治疗中的应用，用于预防或治疗与DGAT-1功能障碍相关的疾病，或者调节DGAT-1活性可能具有治疗益处的疾病，包括但不限于肥胖、与肥胖相关的疾病、高三酸甘油酯血症、高脂蛋白血症、乳糜微粒血症、脂质代谢异常、非酒精性脂肪肝、糖尿病、胰岛素抵抗、代谢综合征、丙型肝炎病毒感染、痤疮或其他皮肤疾病。
• [EN] SREBP INHIBITORS COMPRISING A 6-MEMBERED CENTRAL RING<br/>[FR] INHIBITEURS DE SREBP COMPRENANT UN NOYAU CENTRAL À 6 CHAÎNONS
  申请人：CAPULUS THERAPEUTICS LLC

  公开号：WO2019148125A1

  公开（公告）日：2019-08-01

  Provided herein are compounds comprising a three-ring core, such as compounds of Formula (X), Formula (X-A), Formula (X-Ai), Formula (X-B), Formula (X-Bi), Formula (Z), Formula (Z-A), Formula (Z-Ai), Formula (Z-B), Formula (Z-Bi), Formula (I), Formula (I-A), Formula (I-Ai), Formula (I-B), and Formula (I-Bi), and pharmaceutically acceptable salts, solvates, tautomers, isotopes, or isomers thereof. Also provided herein are methods of inhibiting a component of the sterol regulatory element binding protein (SREBP) pathway, such as an SREBP or SREBP cleavage activating protein (SCAP), using these compounds, or pharmaceutically acceptable salts, solvates, tautomers, isotopes, or isomers thereof. Further provided are methods of treating a disorder in a subject in need thereof, such as liver disease, non-alcoholic steatohepatitis, insulin resistance, or cancer.

  本文提供了包含三环核的化合物，例如Formula（X），Formula（X-A），Formula（X-Ai），Formula（X-B），Formula（X-Bi），Formula（Z），Formula（Z-A），Formula（Z-Ai），Formula（Z-B），Formula（Z-Bi），Formula（I），Formula（I-A），Formula（I-Ai），Formula（I-B）和Formula（I-Bi），以及其药学上可接受的盐类、溶剂化合物、互变异构体、同位素或同分异构体。本文还提供了利用这些化合物或其药学上可接受的盐类、溶剂化合物、互变异构体、同位素或同分异构体来抑制类固醇调节元件结合蛋白（SREBP）途径的组分的方法，例如SREBP或SREBP裂解激活蛋白（SCAP）。此外，还提供了治疗患有肝病、非酒精性脂肪肝病、胰岛素抵抗或癌症等疾病的方法。
• [EN] NOVEL CYTOTOXIC AGENTS AND CONJUGATES THEREOF<br/>[FR] NOUVEAUX AGENTS CYTOTOXIQUES ET LEURS CONJUGUÉS
  申请人：POLYTHERICS LTD

  公开号：WO2018051109A1

  公开（公告）日：2018-03-22

  Provided herein are novel maytansinoid compounds of general formula I. Also provided herein are conjugates comprising the compounds linked to a binding protein via a linker, and conjugating reagents comprising the compounds attached via a linker to at least one functional group capable of reacting with a binding protein. Also provided herein are pharmaceutical compositions comprising the compounds and conjugates, therapeutic methods and uses involving the compounds and conjugates, for example in cancer therapy, and novel synthetic processes.

  本文提供了一般式I的新型马丹西酮类化合物。本文还提供了将这些化合物通过连接剂连接到结合蛋白上的共轭物，以及将这些化合物通过连接剂连接到至少一个能与结合蛋白发生反应的功能基团的共轭试剂。本文还提供了包含这些化合物和共轭物的药物组合物，涉及这些化合物和共轭物的治疗方法和用途，例如在癌症治疗中，并提供了新的合成过程。