1-N-Boc-4-甲基羟甲基哌啶 | 236406-21-6

• 物质功能分类: 有机原料 - 杂环化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 中文名称: 1-N-Boc-4-甲基羟甲基哌啶
• 中文别名: 1-Boc-4-(羟甲基)-4-甲基哌啶；4-(羟甲基)-4-甲基哌啶-1-甲酸叔丁酯
• 英文名称: tert-butyl 4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate
• 英文别名: 4-hydroxymethyl-4-methylpiperidine-1-carboxylic acid tert-butyl ester；tert-butyl 4-(hydroxymethyl)-4-methylpiperidin-1-carboxylate
• CAS: 236406-21-6
• 化学式: C₁₂H₂₃NO₃
• 分子量: 229.32
• InChiKey: YFYSPIRFZKBBAU-UHFFFAOYSA-N

物化性质

• 沸点：
  312.4±15.0 °C(Predicted)
• 密度：
  1.034±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.92
• 拓扑面积：
  49.8
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2933399090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  室温且干燥

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1-Boc-4-(hydroxymethyl)-4-methyl-piperidine
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: 1-Boc-4-(hydroxymethyl)-4-methyl-piperidine
CAS number: 236406-21-6

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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.
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: C12H23NO3
Molecular weight: 229.3

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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：

  1-N-Boc-4-甲基羟甲基哌啶 在 盐酸 作用下， 以 1,4-二氧六环 为溶剂， 反应 4.0h， 生成 4-羟基甲基-4-甲基-哌啶
  参考文献：
  名称：

  [EN] N-ACYL-{4-[(4-ARYL-PHENYL)SULFONYLMETHYL]PIPERIDINE} COMPOUNDS AND THEIR THERAPEUTIC USE
  [FR] COMPOSÉS N-ACYL-{4-[(4-ARYL-PHÉNYL)SULFONYLMÉTHYL]PIPÉRIDINE} ET LEUR UTILISATION THÉRAPEUTIQUE

  摘要：

  本发明一般涉及治疗化合物领域。更具体地，本发明涉及以下公式的某些N-酰基-{4-[(4-芳基苯基)磺酰甲基]哌啶}化合物（以下统称为NASMP化合物），这些化合物可用于治疗包括多发性骨髓瘤、弥漫性大B细胞淋巴瘤、急性髓细胞白血病、嗜酸性白血病、胶质母细胞瘤、黑色素瘤、卵巢癌、化疗耐药癌症、放射治疗耐药癌症、炎症性关节炎、类风湿关节炎、银屑病性关节炎、牛皮癣、溃疡性结肠炎、克罗恩病、系统性红斑狼疮（SLE）、狼疮性肾炎、哮喘、慢性阻塞性肺病（COPD）、汗腺脓肿、自身免疫性肝炎等疾病的治疗，本发明还涉及包含这些化合物的药物组合物，以及这些化合物和组合物在治疗中的使用。

  公开号：

  WO2020212581A1
• 作为产物：
  描述：

  N-Boc-4-哌啶甲酸甲酯 在 lithium aluminium tetrahydride 、 双(三甲基硅烷基)氨基钾 作用下， 以 四氢呋喃 、 甲苯 为溶剂， 反应 22.0h， 生成 1-N-Boc-4-甲基羟甲基哌啶
  参考文献：
  名称：

  56 个形状多样的 3D 片段的设计和合成。

  摘要：

  基于片段的药物发现现已广泛应用于制药行业的先导化合物开发。然而，片段筛选集合通常主要由扁平的二维分子组成。在此，我们描述了设计和合成 56 个 3D 二取代吡咯烷和哌啶片段的工作流程，这些片段占据了片段空间中代表性不足的区域（如主惯性矩 (PMI) 分析所示）。该片段集合的一个关键且独特的基础设计特征是在合成和合成之前对片段形状和构象多样性进行评估（通过考虑比全局最小能量构象异构体的能量高出高达 1.5 kcal mol -1的构象）。也用于选择合成目标。3D 片段被设计为包含合适的合成手柄，以供将来的片段精加工使用。最后，通过将我们的 3D 片段与六个商业图书馆进行比较，很明显我们的馆藏具有较高的三维度和形状多样性。

  DOI：

  10.1002/chem.202001123

文献信息

• Oxidation of Primary Alcohols and Aldehydes to Carboxylic Acids via Hydrogen Atom Transfer
  作者：Wen-Yun Tan、Yi Lu、Jing-Feng Zhao、Wen Chen、Hongbin Zhang

  DOI：10.1021/acs.orglett.1c02188

  日期：2021.9.3

  The oxidation of primary alcohols and aldehydes to the corresponding carboxylic acids is a fundamental reaction in organic synthesis. In this paper, we report a new chemoselective process for the oxidation of primary alcohols and aldehydes. This metal-free reaction features a new oxidant, an easy to handle procedure, high isolated yields, and good to excellent functional group tolerance even in the

  伯醇和伯醛氧化成相应的羧酸是有机合成中的基本反应。在本文中，我们报告了一种用于氧化伯醇和醛的新化学选择性工艺。这种无金属反应具有新的氧化剂、易于操作的程序、高分离产率以及即使在易受攻击的仲醇和叔丁烷亚磺酰胺存在下也具有良好至优异的官能团耐受性的特点。
• [EN] BROAD-SPECTRUM CARBAPENEMS<br/>[FR] CARBAPÉNÈMES À LARGE SPECTRE
  申请人：VENATORX PHARMACEUTICALS INC

  公开号：WO2019232053A1

  公开（公告）日：2019-12-05

  The present disclosure provides broad-spectrum carbapenem derivatives and pharmaceutical compositions useful in the treatment of bacterial infections and methods for treating such infections using such derivatives and/or compositions.

  本公开提供广谱碳青霉烯衍生物及用于治疗细菌感染的药物组合物，以及使用这些衍生物和/或组合物治疗感染的方法。
• [EN] FURO[3,2-d]PYRIMIDINE COMPOUNDS<br/>[FR] COMPOSÉS DE FURO[3,2-D]PYRIMIDINE
  申请人：ABBOTT LAB

  公开号：WO2012048222A1

  公开（公告）日：2012-04-12

  The present invention is directed to novel compounds of Formula (I), pharmaceutically acceptable salts, biologically active metabolites, pro-drugs, racemates, enantiomers, diastereomers, solvates and hydrates thereof wherein the variables are defined as herein. The compounds of Formula (I) are useful as kinase inhibitors and as such would be useful in treating certain conditions and diseases, especially inflammatory conditions and diseases and proliferative disorders and conditions, for example, cancers.

  本发明涉及式(I)的新化合物、药用可接受的盐、生物活性代谢物、前药、外消旋混合物、对映异构体、非对映异构体、溶剂合物和水合物，其中变量如本文所述定义。式(I)的化合物作为激酶抑制剂是有用的，因此可用于治疗某些状况和疾病，特别是炎症状况和疾病以及增殖性障碍和状况，例如癌症。
• [EN] INHIBITORS OF HUMAN IMMUNODEFICIENCY VIRUS REPLICATION<br/>[FR] INHIBITEURS DE RÉPLICATION DU VIRUS D'IMMUNODÉFICIENCE HUMAINE
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2014028384A1

  公开（公告）日：2014-02-20

  The disclosure generally relates to compounds of formula (I), including compositions and methods for treating human immunodeficiency virus (HIV) infection. The disclosure provides novel inhibitors of HIV, pharmaceutical compositions containing such compounds, and methods for using these compounds in the treatment of HIV infection.

  该公开涉及到式(I)的化合物，包括用于治疗人类免疫缺陷病毒（HIV）感染的组合物和方法。该公开提供了HIV的新型抑制剂，包含这些化合物的药物组合物，以及使用这些化合物治疗HIV感染的方法。
• [4-(Benzo[B]Thiophen-2-Yl) Pyrimidin-2-Yl]-Amine Derivatives As Ikk-Beta Inhibitors For The Treatment Of Cancer And Inflammatory Diseases
  申请人：Dahnke Karl Robert

  公开号：US20080306082A1

  公开（公告）日：2008-12-11

  The present invention provides compounds of Formula I: useful in the treatment of cancer and inflammatory diseases.

  本发明提供了一种公式I的化合物：用于治疗癌症和炎症性疾病。