4-氯吡啶-3-硼酸频哪酯 | 452972-15-5

• 物质功能分类: 医药中间体 - 杂环化合物 - 吡啶类化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 中文名称: 4-氯吡啶-3-硼酸频哪酯
• 中文别名: 4-氯吡啶-3-硼酸频哪醇酯；4-氯吡啶-5-硼酸频哪醇酯；4-氯砒啶-3-硼酸频哪醇酯
• 英文名称: 4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• 英文别名: 4-chloropyridine 3-boronic acid pinacol ester；4-Chloropyridine-3-boronic acid pinacol ester
• CAS: 452972-15-5
• 化学式: C₁₁H₁₅BClNO₂
• mdl: MFCD06798247
• 分子量: 239.51
• InChiKey: KTLJNRVZMVZXMR-UHFFFAOYSA-N

物化性质

• 熔点：
  110
• 沸点：
  326.8±27.0 °C(Predicted)
• 密度：
  1.14±0.1 g/cm3(Predicted)
• 稳定性/保质期：
  按规定使用和贮存不会分解，避免接触氧化物。

计算性质

• 辛醇/水分配系数(LogP)：
  3.11
• 重原子数：
  16
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.545
• 拓扑面积：
  31.4
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• TSCA：
  No
• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 海关编码：
  2933399090
• 危险标志：
  GHS07
• 危险性描述：
  H319
• 危险性防范说明：
  P305 + P351 + P338

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Chloropyridine-3-boronic acid pinacol ester, HCl
Synonyms: 4-Chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine, HCl

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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-Chloropyridine-3-boronic acid pinacol ester, HCl
CAS number: 452972-15-5

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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.

---

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: C11H16BCl2NO2
Molecular weight: 276.0

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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, nitrogen oxides, hydrogen chloride.

---

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.

---

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.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  4-氯吡啶-3-硼酸频哪酯 在 双氧水 作用下， 以 二氯甲烷 、 水 为溶剂， 反应 20.0h， 生成 4-氯-3-羟基吡啶
  参考文献：
  名称：

  Efficient synthesis of halohydroxypyridines by hydroxydeboronation

  摘要：

  This paper describes a general method for the synthesis of halohydroxypyridines from novel halopyridinylboronic acids and esters recently described by some of us. Halopyridinylboronic acids and esters have been efficiently hydroxydeboronated under mild conditions by employing hydrogen peroxide or meta-chloroperbenzoic acid. These hydroxylations take place regioselectively, without other oxidation (N-oxide formation). (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2004.12.006
• 作为产物：
  描述：

  频哪醇 在 正丁基锂 、 二异丙胺 作用下， 以 乙醚 为溶剂， 68.0 ℃ 、100.0 kPa 条件下， 反应 5.5h， 生成 4-氯吡啶-3-硼酸频哪酯
  参考文献：
  名称：

  一种硼化试剂二甲胺基硼酸频哪醇酯、合成及 应用

  摘要：

  本发明涉及一种新型硼化试剂二甲胺基硼酸频哪醇酯PinB(DMA)的结构如下：合成具体步骤为：在50~70oC温度条件下，原料B(NMe2)3与频哪醇在无溶剂条件下反应2~5小时，在-0.1Mpa真空条件下蒸馏，收集45-50oC馏分，即为产品。本发明二甲胺基硼酸频哪醇酯，具有水敏感性低、结构稳定、在参与硼化反应时可避免超低温反应等特性，而具有重要的市场价值。本发明硼化试剂的合成与同类工艺相比具有显著的特点：反应步骤简单，工艺条件温和易操作，无溶剂反应，且工艺稳定性好，易于实现工业化生产，后处理简单，且收率高，纯度好。本发明硼化试剂纯度好，在硼化反应中有着广泛的应用前景。

  公开号：

  CN102093399B

文献信息

• [EN] SUBSTITUTED BICYCLIC HETEROARYL COMPOUNDS<br/>[FR] COMPOSÉS D'HÉTÉROARYLE BICYCLIQUES SUBSTITUÉS
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2013049263A1

  公开（公告）日：2013-04-04

  Disclosed are azaindazole compounds of Formula (I): or a pharmaceutically acceptable salt thereof, wherein: X is O and Y is N; or X is S and Y is CH; Z is CR2 or N; Q is a heteroaryl; and R1 is defined herein. Also disclosed are methods of using such compounds in the treatment of at least one CYP17 associated condition, such as, for example, cancer, and pharmaceutical compositions comprising such compounds.

  披露了公式(I)的氮杂吲唑化合物：或其药用可接受盐，其中：X是O且Y是N；或者X是S且Y是CH；Z是CR2或N；Q是杂芳基；R1如本文所定义。还披露了使用这些化合物治疗至少一种与CYP17相关的病症的方法，例如，癌症，以及包含这些化合物的药物组合物。
• 羧酸化合物及其制备方法和用途
  申请人：益方生物科技（上海）有限公司

  公开号：CN105439946B

  公开（公告）日：2018-02-02

  本发明涉及医药技术领域，具体为由以下化学式I或化学式II表示的羧酸化合物及其药学上可接受的盐、前药、和溶剂化物及其制备方法，包含这些物质的药物组合物以及其用途。
• Synthesis of novel halopyridinylboronic acids and esters. Part 2: 2,4, or 5-Halopyridin-3-yl-boronic acids and esters
  作者：Alexandre Bouillon、Jean-Charles Lancelot、Valérie Collot、Philippe R Bovy、Sylvain Rault

  DOI：10.1016/s0040-4020(02)00283-1

  日期：2002.4

  This paper describes a general method for the synthesis and the isolation of novel 2,4, or 5-halopyridin-3-yl-boronic acids and esters 4, 7, 10, 13, 15. These compounds are prepared taking into account a regioselective halogen–metal exchange using nBuLi or a regioselective ortho-lithiation using lithium diisopropylamide and subsequent quenching with triisopropylborate starting from appropriate mono

  本文描述了用于合成和5-卤代吡啶-3-基-硼酸酯的一般方法的新的2,4-隔离，或和4，7，10，13，15。这些化合物的制备考虑了使用n BuLi进行的区域选择性卤素-金属交换或区域选择性邻位交换-使用二异丙基氨基锂进行锂化，然后从适当的单或二卤代吡啶开始，用硼酸三异丙基酯淬灭。迄今为止研究的所有底物均提供单一的区域异构硼酸或酯产物。另外，已经发现这些化合物与一系列的芳基卤化物进行了Pd催化的偶联，并授权了一种制备新吡啶文库的策略。
• SUBSTITUTED PHENYLALANINE DERIVATIVES
  申请人：BAYER PHARMA AKTIENGESELLSCHAFT

  公开号：US20160244437A1

  公开（公告）日：2016-08-25

  The invention relates to substituted phenylalanine derivatives and to processes for preparation thereof, and to the use thereof for production of medicaments for the treatment and/or prophylaxis of diseases, especially of cardiovascular disorders and/or severe perioperative blood loss.

  本发明涉及取代苯丙氨酸衍生物及其制备方法，以及将其用于生产用于治疗和/或预防疾病的药物，特别是心血管疾病和/或严重围手术期失血的药物。
• [EN] CaMKII INHIBITORS AND USES THEREOF<br/>[FR] INHIBITEURS CAMKII ET LEURS UTILISATIONS
  申请人：ALLOSTEROS THERAPEUTICS INC

  公开号：WO2016037106A1

  公开（公告）日：2016-03-10

  The present invention provides compounds useful as inhibitors of Ca2+/calmodulin-dependent protein kinase (CaMKII), compositions thereof, and methods of using the same.

  本发明提供了作为Ca2+/钙调蛋白激酶（CaMKII）抑制剂的化合物，以及这些化合物的组合物和使用方法。