4-(砒啶-2-基)甲酰氨苯基硼酸 | 850568-25-1

• 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: 4-(砒啶-2-基)甲酰氨苯基硼酸
• 中文别名: 4-(2-吡啶基氨甲酰基)苯硼酸；；4-(吡啶-2-基-氨基羰基)苯硼酸；4-(吡啶-2-基)甲酰胺基苯硼酸；[4-[(吡啶-2-基)氨基甲酰]苯基]硼酸；4-(2-吡啶基氨甲酰基)苯硼酸
• 英文名称: 4-(pyridin-2-yl-aminocarbonyl)benzeneboronic acid
• 英文别名: (4-(pyridin-2-ylcarbamoyl)phenyl)boronic acid；[4-(2-pyridylcarbamoyl)phenyl]boronic acid；4-(pyridine-2-yl)aminocarbonylphenylboronic acid；4-(Pyridin-2-yl)aminocarbonylphenylboronic acid；[4-(pyridin-2-ylcarbamoyl)phenyl]boronic acid
• CAS: 850568-25-1
• 化学式: C₁₂H₁₁BN₂O₃
• mdl: MFCD06659876
• 分子量: 242.042
• InChiKey: LEAZDTWQWNXKJM-UHFFFAOYSA-N

物化性质

• 熔点：
  124-128
• 密度：
  1.33±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.08
• 重原子数：
  18
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  82.4
• 氢给体数：
  3
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  存储条件为2-8°C，并需保存在惰性气体中。

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
4-(Pyridin-2-yl)aminocarbonylphenylboronic acid
Product Name:
Synonyms: N-2-Pyridinyl 4-boronobenzamide

---

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

---

Section 3. Composition/information on ingredients.
4-(Pyridin-2-yl)aminocarbonylphenylboronic acid
Ingredient name:
CAS number: 850568-25-1

---

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:

---

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.

---

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.

---

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.

---

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
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C12H11BN2O3
Molecular weight: 242.0

---

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.

---

Section 11. Toxicological information
No data.

---

Section 12. Ecological information
No data.

---

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.

---

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-(砒啶-2-基)甲酰氨苯基硼酸 在 (acetylacetonato)dicarbonylrhodium (l) 、 氨 、 三乙胺 、 三氯氧磷 作用下， 以 1,4-二氧六环 、 二氯甲烷 、 水 、 异丙醇 、 乙腈 为溶剂， 生成 阿可替尼
  参考文献：
  名称：

  阿卡替尼的制备方法

  摘要：

  本发明揭示了一种可用于白血病治疗的新药阿卡替尼(Acalabrutinib)的制备方法，其制备步骤包括：以3‑氯‑2‑甲醛基吡嗪为原料，经缩合、酰化、环合和胺化等反应制得阿卡替尼。本发明涉及的阿卡替尼(Acalabrutinib)的制备方法具有原料易得，工艺简洁，经济环保等优点，适合大规模工业化生产。

  公开号：

  CN107056786B
• 作为产物：
  描述：

  4-溴-N-(吡啶-2-基)苯甲酰胺 在 盐酸 、 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 sodium periodate 、 potassium acetate 作用下， 以 四氢呋喃 、 水 、 甲苯 为溶剂， 反应 3.5h， 生成 4-(砒啶-2-基)甲酰氨苯基硼酸
  参考文献：
  名称：

  布鲁顿酪氨酸激酶抑制剂

  摘要：

  本发明涉及式I的化合物或其药学上可接受的盐、溶剂化物、活性代谢物、多晶型物、酯、异构体或前药，包含式I的化合物的药物组合物及其作为选择性布鲁顿酪氨酸激酶的抑制剂用于制备预防或治疗异种免疫性疾病、自身免疫性疾病或癌症的药物的用途。

  公开号：

  CN106831789A
• 作为试剂：
  描述：

  4-(砒啶-2-基)甲酰氨苯基硼酸 、 (2S)-2-(8-氨基-1-溴咪唑并[1,5-a]吡嗪-3-基)-1-吡咯烷羧酸苯甲酯 在 4-(砒啶-2-基)甲酰氨苯基硼酸 作用下， 以77的产率得到中间体
  参考文献：
  名称：

  [EN] 4 - IMIDAZOPYRIDAZIN- 1 -YL-BENZAMIDES AND 4 - IMIDAZOTRIAZIN- 1 - YL - BENZAMIDES AS BTK- INHIBITORS
  [FR] 4-IMIDAZOPYRIDAZIN-1-YL-BENZAMIDES ET 4-IMIDAZOTRIAZIN-1-YL-BENZAMIDES EN TANT QU'INHIBITEURS DE BTK

  摘要：

  本发明涉及式（I）所示的6-5环融合吡啶环化合物或其药学上可接受的盐，以及包含这些化合物的制药组合物和它们在治疗方面的用途。特别地，本发明涉及使用式（I）所示的6-5环融合吡啶环化合物治疗布氏酪氨酸激酶（Btk）介导的疾病。

  公开号：

  WO2013010868A1

文献信息

• [EN] PROCESSES TO PRODUCE ACALABRUTINIB<br/>[FR] PROCESSUS DE PRODUCTION DE L'ACALABRUTINIB
  申请人：WANG PENG

  公开号：WO2019090269A1

  公开（公告）日：2019-05-09

  The present invention relates to a method for preparing the compound of formula IV, compound of formula XI, and acalabrutinib, a new generation of bruton tyrosine kinase (BTK) inhibitor.

  本发明涉及一种用于制备公式IV化合物、公式XI化合物以及阿卡拉布替尼的方法，阿卡拉布替尼是一种新一代布鲁顿酪氨酸激酶（BTK）抑制剂。
• 4-(5-Membered fused pyridinyl)benzamides as BTK-inhibitors
  申请人：MSD Oss B.V.

  公开号：EP2548877A1

  公开（公告）日：2013-01-23

  The present invention provides 6-5 membered fused pyridine ring compounds according to Formula I or pharmaceutically acceptable salts thereof. or a pharmaceutically acceptable salt thereof or to pharmaceutical compositions comprising these compounds and to their use in therapy. In particular, the present invention relates to the use of 6-5 membered fused pyridine ring compounds in the treatment of Bruton's Tyrosine Kinase (Btk) mediated disorders.

  本发明提供了根据式I提供的6-5成员融合吡啶环化合物或其药学上可接受的盐。 或其药学上可接受的盐，或包含这些化合物的药物组合物以及它们在治疗中的使用。具体而言，本发明涉及在治疗布鲁顿氏酪氨酸激酶（Btk）介导的疾病中使用6-5成员融合吡啶环化合物。
• 氨基降茨烷衍生物及其制备方法与应用
  申请人：南京药捷安康生物科技有限公司

  公开号：CN110964016B

  公开（公告）日：2021-05-28

  氨基降茨烷衍生物及其制备方法与应用，本发明涉及式I结构的化合物或其药学上可接受的盐、溶剂化物、活性代谢物、多晶型物、酯、光学异构体或前药，包含式I结构的化合物的药物组合物及其作为BTK(C481S)突变体高选择性的布鲁顿酪氨酸激酶抑制剂用于制备预防或治疗异种免疫性疾病、自身免疫性疾病或癌症的药物的用途。
• NOVEL 1H-PYRAZOLOPYRIDINE DERIVATIVE AND PHARMACEUTICAL COMPOSITION COMPRISING THE SAME
  申请人：Daewoong Pharmaceutical Co., Ltd.

  公开号：US20200140432A1

  公开（公告）日：2020-05-07

  The present invention relates to a novel 1H-pyrazolopyridine derivative and a pharmaceutical composition containing the same. The 1H-pyrazolopyridine derivative and the pharmaceutical composition containing the same can be usefully used for the prevention or treatment of autoimmune diseases or cancer.

  本发明涉及一种新颖的1H-吡唑吡啶衍生物和含有该衍生物的药物组合物。该1H-吡唑吡啶衍生物和含有该衍生物的药物组合物可用于预防或治疗自身免疫性疾病或癌症。
• [EN] BTK INHIBITORS TO TREAT SOLID TUMORS THROUGH MODULATION OF THE TUMOR MICROENVIRONMENT<br/>[FR] INHIBITEURS DE BTK POUR LE TRAITEMENT DE TUMEURS SOLIDES PAR MODULATION DU MICRO-ENVIRONNEMENT TUMORAL
  申请人：ACERTA PHARMA BV

  公开号：WO2016024227A1

  公开（公告）日：2016-02-18

  In certain embodiments, the invention includes therapeutic methods of using a BTK inhibitor to treat solid tumor cancers by modulation of the tumor microenvironment, including macrophages, monocytes, mast cells, helper T cells, cytotoxic T cells, regulatory T cells, natural killer cells, myeloid-derived suppressor cells, regulatory B cells, neutrophils, dendritic cells, and fibroblasts.

  在某些实施方式中，该发明包括利用BTK抑制剂治疗固体肿瘤癌症的治疗方法，通过调节肿瘤微环境，包括巨噬细胞、单核细胞、肥大细胞、辅助T细胞、细胞毒性T细胞、调节T细胞、自然杀伤细胞、髓源性抑制细胞、调节B细胞、中性粒细胞、树突状细胞和成纤维细胞。