1-(噻吩-2-基甲基)-1H-吡唑-4-硼酸频那醇酯 | 864754-19-8

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 硼酸衍生物
• 中文名称: 1-(噻吩-2-基甲基)-1H-吡唑-4-硼酸频那醇酯
• 中文别名: 1-(噻吩-2-基甲基)-1H-吡唑-4-硼酸频哪醇酯；1-(噻吩-2-甲基)-1H-吡唑-4-硼酸频那醇酯；4-(4,4,5,5-四甲基-1,3,2-二氧杂戊硼烷-2-基)-1-(2-噻吩基甲基)-1H-吡唑
• 英文名称: 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(thiophen-2-ylmethyl)-1H-pyrazole
• 英文别名: 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-thienylmethyl)-1H-pyrazole；4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(thiophen-2-ylmethyl)pyrazole
• CAS: 864754-19-8
• 化学式: C₁₄H₁₉BN₂O₂S
• 分子量: 290.194
• InChiKey: ANSBFDYOIUZSNT-UHFFFAOYSA-N

物化性质

• 熔点：
  56-58 °C
• 沸点：
  430.8±30.0 °C(Predicted)
• 密度：
  1.17±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.29
• 重原子数：
  20
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  64.5
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2934999090
• 危险性防范说明：
  P261,P264,P270,P271,P280,P301+P312,P302+P352,P304+P340,P305+P351+P338,P330,P332+P313,P337+P313,P362,P403+P233,P405,P501
• 危险性描述：
  H302,H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1-(Thiophen-2-ylmethyl)pyrazole-4-boronic acid, pinacol ester
Synonyms: 4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-1-thiophen-2-ylmethyl-1H-pyrazole

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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: 1-(Thiophen-2-ylmethyl)pyrazole-4-boronic acid, pinacol ester
CAS number: 864754-19-8

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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: C14H19BN2O2S
Molecular weight: 290.2

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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, sulfur oxides.

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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：

  1-(噻吩-2-基甲基)-1H-吡唑-4-硼酸频那醇酯 、 (R)-tert-butyl (1-(2-(4-bromo-1-((2-(trimethylsilyl)ethoxy)methyl)-1H-imidazole-2-carboxamido)-6-fluorophenyl)piperidin-3-yl)carbamate 在 四(三苯基膦)钯 sodium carbonate 作用下， 以 乙醇 、 水 、 甲苯 为溶剂， 反应 1.0h， 生成 (R)-tert-butyl 1-(2-fluoro-6-(4-(1-(thiophen-2-ylmethyl)-1H-pyrazol-4-yl)-1-((2-(trimethylsilyl)ethoxy)methyl)-1H-imidazole-2-carboxamido)phenyl)piperidin-3-ylcarbamate
  参考文献：
  名称：

  [EN] N-PHENYL IMIDAZOLE CARBOXAMIDE INHIBITORS OF 3-PHOSPHOINOSITIDE-DEPENDENT PROTEIN KINASE-1
  [FR] INHIBITEURS N-PHÉNYLIMIDAZOLECARBOXAMIDES DE LA PROTÉINE KINASE 3-PHOSPHOINOSITIDE-DÉPENDANTE DE TYPE 1

  摘要：

  公开号：

  WO2011149874A3

文献信息

• [EN] NOVEL THIAZOL-CARBOXIMIDE DERIVATIVES AS PDK1 INHIBITORS<br/>[FR] NOUVEAUX DÉRIVÉS DE THIAZOL-CARBOXIMIDE EN TANT QU'INHIBITEURS DE PDK-1
  申请人：SCHERING CORP

  公开号：WO2012036974A1

  公开（公告）日：2012-03-22

  This invention relates to certain thiazole carboxamide derivatives of Formula (I) as inhibitors of 3-phosphoinositide-dependent protein kinase (PDK-1). The compounds can be useful in inhibiting the proliferation of cancer cells, and other aberrant conditions where the PDK-1 signaling pathway is overstimulated.

  这项发明涉及Formula (I)的某些噻唑羧酰胺衍生物，作为3-磷酸肌醇依赖蛋白激酶（PDK-1）的抑制剂。这些化合物可用于抑制癌细胞的增殖，以及其他PDK-1信号通路过度刺激的异常情况。
• [EN] N-PHENYL IMIDAZOLE CARBOXAMIDE INHIBITORS OF 3-PHOSPHOINOSITIDE-DEPENDENT PROTEIN KINASE-1<br/>[FR] INHIBITEURS N-PHÉNYLIMIDAZOLECARBOXAMIDES DE LA PROTÉINE KINASE 3-PHOSPHOINOSITIDE-DÉPENDANTE DE TYPE 1
  申请人：MERCK SHARP & DOHME

  公开号：WO2011149874A3

  公开（公告）日：2014-03-20