4,4,5,5-四甲基-2-(4-甲基-1-环己烯)-1,3,2-二噁硼烷 | 1251732-64-5

• 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 - 有机酸及其衍生物 - 硼酸衍生物
• 中文名称: 4,4,5,5-四甲基-2-(4-甲基-1-环己烯)-1,3,2-二噁硼烷
• 中文别名: 叔丁基4-(4,4,5,5-四甲基-1,3,2-二氧硼戊环-2-基)环己-3-烯基氨基甲酸酯
• 英文名称: tert-butyl (4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl)carbamate
• 英文别名: tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]carbamate；4-(N-Boc-amino)cyclohex-1-enyl-1-boronic acid pinacol ester；tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-enylcarbamate；(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl)carbamic acid tert-butyl ester
• CAS: 1251732-64-5
• 化学式: C₁₇H₃₀BNO₄
• 分子量: 323.24
• InChiKey: BQDDQHLYCAQNMX-UHFFFAOYSA-N

物化性质

• 密度：
  1.03±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.62
• 重原子数：
  23
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.82
• 拓扑面积：
  56.8
• 氢给体数：
  1
• 氢受体数：
  4

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

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: tert-Butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-enylcarbamate
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: tert-Butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-enylcarbamate
CAS number: 1251732-64-5

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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.

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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: C17H30BNO4
Molecular weight: 323.2

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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.

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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：

  4,4,5,5-四甲基-2-(4-甲基-1-环己烯)-1,3,2-二噁硼烷 在 盐酸 、 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 三乙酰氧基硼氢化钠 、 caesium carbonate 作用下， 以 乙醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 7.0h， 生成 4-{(Z)-[(1S,3aS,7aS)-1-(isoquinolin-7-yl)-7a-methyltetrahydro-1H-inden-5(6H,7H,7aH)-ylidene]methyl}-N,N-dimethylcyclohex-3-enamine
  参考文献：
  名称：

  Creation of Readily Accessible and Orally Active Analogue of Cortistatin A

  摘要：

  Syntheses of structurally simplified analogues of cortistatin A (1), a novel antiangiogenic steroidal alkaloid from Indonesian marine sponge, and their biological activities were investigated. The analogues were designed by considering the 3-D structure of 1. Compound 30, in which the isoquinoline moiety was appended to the planar tetracyclic core structure, showed potent antiproliferative activity against human umbilical vein endothelial cells (HUVECs) together with high selectivity and also showed in vivo antiangiogenic activity and significant antitumor effect by oral administration.

  DOI：

  10.1021/ml300143d
• 作为产物：
  描述：

  4-N-Boc-氨基环己酮 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 potassium acetate 、 lithium hexamethyldisilazane 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 反应 25.0h， 生成 4,4,5,5-四甲基-2-(4-甲基-1-环己烯)-1,3,2-二噁硼烷
  参考文献：
  名称：

  TUL01101 的鉴定：一种用于治疗类风湿性关节炎的新型强效选择性 JAK1 抑制剂

  摘要：

  Janus 激酶 1 (JAK1) 是治疗类风湿性关节炎 (RA) 的潜在靶点。在这项研究中，引入带有二氟取代的环丙酰胺的螺环导致基于 filgotinib 的三唑并 [1,5- a ] 吡啶核鉴定出 TUL01101（化合物36 ）。它对具有 IC 50的 JAK1 表现出极好的效力值为 3 nM，对 JAK2 和 TYK2 的选择性超过 12 倍。全血测定也证明了高活性和选择性（JAK2 的 37 倍）。同时，TUL01101 还表现出出色的代谢稳定性，并且在三个物种（小鼠、大鼠和狗）中测定了药代动力学 (PK) 曲线。此外，它已在胶原蛋白诱导的关节炎 (CIA) 和佐剂诱导的关节炎 (AIA) 模型中验证了治疗 RA 的有效活性，具有低剂量和低毒性。目前，TUL01101已进入I期临床试验。

  DOI：

  10.1021/acs.jmedchem.2c01550

文献信息

• [EN] IRAK DEGRADERS AND USES THEREOF<br/>[FR] AGENTS DE DÉGRADATION D'IRAK ET LEURS UTILISATIONS
  申请人：KYMERA THERAPEUTICS INC

  公开号：WO2020264499A1

  公开（公告）日：2020-12-30

  The present invention provides compounds, compositions thereof, and methods of using the same. The compounds include an IRAK binding moiety capable of binding to IRAK4 and a degradation inducing moiety (DIM). The DIM could be DTM a ligase binding moiety (LBM) or lysine mimetic. The compounds could be useful as IRAK protein kinase inhibitors and applied to IRAK mediated disorders.

  本发明提供了化合物、其组合物以及使用这些化合物的方法。这些化合物包括能够结合到IRAK4的IRAK结合基团和诱导降解的基团（DIM）。DIM可以是DTM、一个连接酶结合基团（LBM）或赖氨酸类似物。这些化合物可以作为IRAK蛋白激酶抑制剂，并应用于IRAK介导的疾病。
• METHODS OF USING RAD51 INHIBITORS FOR TREATMENT OF PANCREATIC CANCER
  申请人：Cyteir Therapeutics, Inc.

  公开号：US20200397760A1

  公开（公告）日：2020-12-24

  This application is directed to inhibitors of RAD51 represented by the following structural formula, and methods for their use, such as to treat pancreatic cancer.

  这个应用程序是针对由以下结构式代表的RAD51抑制剂，以及它们的使用方法，例如用于治疗胰腺癌。
• [EN] METALLO-BETA-LACTAMASE INHIBITORS<br/>[FR] INHIBITEURS DE MÉTALLO-BÊTA-LACTAMASES
  申请人：MERCK SHARP & DOHME

  公开号：WO2015112441A1

  公开（公告）日：2015-07-30

  The present invention relates to compounds of formula (I) that are metallo-β-lactamase inhibitors, the synthesis of such compounds, and the use of such compounds for use with β-lactam antibiotics for overcoming resistance.

  本发明涉及式(I)的化合物，这些化合物是金属β-内酰胺酶抑制剂，以及这些化合物的合成和与β-内酰胺类抗生素一起用于克服耐药性的用途。
• [EN] PYRROLO[2,3-B]PYRIDINE CDK9 KINASE INHIBITORS<br/>[FR] INHIBITEURS DE PYRROLO[2,3-B]PYRIDINE CDK9 KINASE
  申请人：ABBVIE INC

  公开号：WO2014139328A1

  公开（公告）日：2014-09-18

  Disclosed are compounds of Formula (IIa), wherein R1, R2, R3A, R3B, R3C, R3D, R3E, and R4 are as defined in the specification, and pharmaceutically acceptable salts thereof. The compounds may be used as agents in the treatment of diseases, including cancer. Also provided are pharmaceutical compositions comprising one or more compounds of Formula (IIa).

  公开的是Formula (IIa)的化合物，其中R1、R2、R3A、R3B、R3C、R3D、R3E和R4如规范中所定义，并且其药用盐。这些化合物可用作治疗疾病，包括癌症的药物。还提供了包含一个或多个Formula (IIa)化合物的药物组合物。
• [EN] IMIDAZOLOPYRAZINE COMPOUNDS FOR IRE1 INHIBITION<br/>[FR] COMPOSÉS D'IMIDAZOLOPYRAZINE POUR INHIBITION D'IRE1
  申请人：OPTIKIRA LLC

  公开号：WO2020176761A1

  公开（公告）日：2020-09-03

  The present invention provides novel imidazolopyridine compounds compounds, compositions and methods for treating or preventing an IRE1 α-related disease or disorder. In certain embodiments, the disease or disorder is selected from the group consisting of a neurodegenerative disease, a demyelinating disease, cancer, an eye disease, a fibrotic disease, and diabetes.

  本发明提供了用于治疗或预防IRE1α相关疾病或紊乱的新型咪唑吡啶化合物、组合物和方法。在某些实施例中，所述疾病或紊乱选自神经退行性疾病、脱髓鞘疾病、癌症、眼部疾病、纤维化疾病和糖尿病等组。