N-Boc-2-氯乙胺 | 71999-74-1

• 物质功能分类: 医药中间体 - 原料药中间体
• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: N-Boc-2-氯乙胺
• 中文别名: 2,4,6-三羟基苯甲酸一水化物；N-BOC-2-氯乙胺；N-boc-氯乙胺；芴甲氧羰基-天冬氨酸-4-叔丁脂
• 英文名称: tert-butyl N-(2-chloroethyl)carbamate
• 英文别名: tert-butyl (2-chloroethyl)carbamate；N-Boc-2-chloroethylamine；(2-chloro-ethyl)-carbamic acid tert-butyl ester；N-(tert-butoxycarbonyl)-2-chloroethylamine；(tert-butoxy)-N-(2-chloroethyl)-carboxamide
• CAS: 71999-74-1
• 化学式: C₇H₁₄ClNO₂
• mdl: MFCD04004074
• 分子量: 179.647
• InChiKey: VACLTXTYDFLHJW-UHFFFAOYSA-N

物化性质

• 熔点：
  Oil°
• 沸点：
  75℃ (8 Torr)
• 密度：
  1.070±0.06 g/cm3(Predicted)
• 溶解度：
  氯仿（微溶）、甲醇（微溶）

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  11
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.857
• 拓扑面积：
  38.3
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2924199090
• 包装等级：
  III
• 危险类别：
  8
• 危险性防范说明：
  P260,P270,P271,P264,P280,P362+P364,P303+P361+P353,P301+P330+P331,P301+P312+P330,P304+P340+P310,P305+P351+P338+P310,P405,P501
• 危险品运输编号：
  1759
• 危险性描述：
  H302+H312+H332,H314
• 储存条件：
  -20°C

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: N-Boc-2-chloroethylamine
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: N-Boc-2-chloroethylamine
CAS number: 71999-74-1

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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: C7H14ClNO2
Molecular weight: 179.6

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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.

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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：

  N-Boc-2-氯乙胺 在 potassium tert-butylate 、 肉桂酸甲酯 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 反应 0.5h， 生成 氮丙啶-1-羧酸叔丁酯
  参考文献：
  名称：

  受保护的氯乙基和氯丙基胺是构象上不受限制的环形试剂

  摘要：

  这封信的目的是证明使用受保护的氯乙基和氯丙基胺作为构象不受限制的双歧试剂，该试剂与迈克尔受体发生环化反应。该反应的范围很广，并且使用了可商购的，廉价的和稳定的试剂。此外，该反应易于进行并且迅速进行。

  DOI：

  10.1021/acs.orglett.7b03548
• 作为产物：
  描述：

  二碳酸二叔丁酯 、 2-氯乙胺 在 sodium carbonate 作用下， 以 四氢呋喃 、 水 为溶剂， 生成 N-Boc-2-氯乙胺
  参考文献：
  名称：

  通过手性脱氢丙氨酸的立体选择性硒迈克尔加成获得对映体纯 β-硒-α-氨基酸

  摘要：

  描述了第一个完全化学和非对映选择性 1,4-共轭加成Se亲核试剂到手性双环脱氢丙氨酸 (Dha) 上。该方法简单且不需要任何催化剂，在室温下可提供出色的收率，并且涉及在 Dha 存在下用 NaBH 4处理相应的二硒化物化合物。这些Se- Michael 添加物为合成对映异构纯硒代半胱氨酸 (Sec) 衍生物提供了极好的渠道，这对化学生物学应用具有巨大潜力。

  DOI：

  10.1021/acs.orglett.0c03832

文献信息

• [EN] INHIBITORS OF BRUTON'S TYROSINE KINASE<br/>[FR] INHIBITEURS DE LA TYROSINE KINASE DE BRUTON
  申请人：CENTAURUS BIOPHARMA CO LTD

  公开号：WO2014082598A1

  公开（公告）日：2014-06-05

  The invention provides novel poly-substituted 5-membered heterocyclic compounds represented by Formula (IV), or a pharmaceutically acceptable salt, solvate, metabolites, polymorph, ester, tautomer or prodrug thereof, and a composition comprising these compounds. The compounds provided can be used as selective irreversible bruton's tyrosine kinase (Btk) inhibitors and is further useful to treat inflammatory, auto immune diseases associated with aberrant B-cell proliferation such as RA (rheumatoid arthritis) and cancers. This invention also provided the preparation of a medicament using of Formula (IV), and methods of preventing or treating diseases associated with excessive Btk activity in mammals, especially humans. Formula (IV)

  该发明提供了由化学式（IV）表示的新型多取代的5-成员杂环化合物，或其药学上可接受的盐、溶剂化合物、代谢物、多形体、酯、互变异构体或前药，以及包含这些化合物的组合物。所提供的化合物可用作选择性不可逆的布鲁顿酪氨酸激酶（Btk）抑制剂，并且进一步用于治疗与异常B细胞增殖相关的炎症、自身免疫疾病，如类风湿关节炎（RA）和癌症。该发明还提供了利用化学式（IV）制备药物的方法，以及预防或治疗与哺乳动物，尤其是人类中Btk活性过高相关的疾病的方法。 化学式（IV）
• PYRIMIDINE-FUSED CYCLIC COMPOUND, PREPARATION METHOD THEREFOR AND APPLICATION THEREOF
  申请人：SHANGHAI BLUERAY BIOPHARMA CO., LTD.

  公开号：US20210053989A1

  公开（公告）日：2021-02-25

  Disclosed in the present disclosure are a pyrimidine-fused cyclic compound or a pharmaceutically acceptable salt, hydrate, prodrug, stereoisomer, solvate or isotope labeled compound thereof. Also provided in the present disclosure are a preparation method for the compound, a composition comprising the compound and a use of the compound for the preparation of a medicament for the prevention and/or treatment of a disease or condition associated with abnormal SHP2 activity.

  本公开涉及一种嘧啶融合的环状化合物或其药用可接受的盐、水合物、前药、立体异构体、溶剂合物或同位素标记化合物。本公开还提供了该化合物的制备方法、包含该化合物的组合物以及该化合物用于制备与异常SHP2活性相关的疾病或病况的药物的用途。
• [EN] PROTEIN TYROSINE PHOSPHATASE INHIBITORS AND METHODS OF USE THEREOF<br/>[FR] INHIBITEURS DE PROTÉINE TYROSINE PHOSPHATASE ET LEURS PROCÉDÉS D'UTILISATION
  申请人：CALICO LIFE SCIENCES LLC

  公开号：WO2020186199A1

  公开（公告）日：2020-09-17

  Provided herein are compounds, compositions, and methods useful for inhibiting protein tyrosine phosphatase, e.g., protein tyrosine phosphatase non-receptor type 2 (PTPN2) and/or protein tyrosine phosphatase non-receptor type 1 (PTPN1), and for treating related diseases, disorders and conditions favorably responsive to PTPN 1 or PTPN2 inhibitor treatment, e.g., a cancer or a metabolic disease.

  本文提供了用于抑制蛋白酪氨酸磷酸酶的化合物、组合物和方法，例如蛋白酪氨酸磷酸酶非受体型2（PTPN2）和/或蛋白酪氨酸磷酸酶非受体型1（PTPN1），以及用于治疗对PTPN1或PTPN2抑制剂治疗有良好反应的相关疾病、紊乱和状况的方法，例如癌症或代谢性疾病。
• How to Control the Rate of Heterogeneous Electron Transfer across the Rim of M₆L₁₂ and M₁₂L₂₄ Nanospheres
  作者：Riccardo Zaffaroni、Eduard O. Bobylev、Raoul Plessius、Jarl Ivar van der Vlugt、Joost N. H. Reek

  DOI：10.1021/jacs.0c01869

  日期：2020.5.13

  spaces, such as those provided by supramolecular cages, is quickly gaining momentum. It allows for second coordination sphere strategies to control the selectivity and activity of transition metal catalysts, beyond the classical methods like fine-tuning the steric and electronic properties of the coordinating ligands. Only a few electrocatalytic reactions within cages have been reported, and there is

  有限空间内的催化，例如超分子笼提供的催化，正在迅速获得动力。它允许使用第二配位球策略来控制过渡金属催化剂的选择性和活性，超越了微调配位配体的空间和电子特性等经典方法。仅报道了一些笼内的电催化反应，并且没有关于封装在超分子组装体中的氧化还原活性物质的电子转移动力学和热力学的信息。这一贡献围绕着 M6L12 和更大的 M12L24（M = Pd 或 Pt）纳米球的制备，这些纳米球通过不同类型的连接体（柔性、刚性和共轭或以共价方式封装在其空腔内）进行功能化。刚性和非共轭）或通过超分子氢键相互作用。氧化还原探针可以通过跨越纳米球边缘的电化学电子转移来定位，并且描述了该过程的热力学和动力学。我们的研究发现，连接体类型和笼内氧化还原探针的数量是微调电子转移速率的有用手柄，为电活性催化剂的封装和此类超分子组件的电催化应用铺平了道路。
• Design, Synthesis and Evaluation of a Series of 1,5‐Diaryl‐1,2,3‐triazole‐4‐carbohydrazones as Inhibitors of the YAP‐TAZ/TEAD Complex
  作者：Floriane Gibault、Manon Sturbaut、Mathilde Coevoet、Martine Pugnière、Ashley Burtscher、Frédéric Allemand、Patricia Melnyk、Wanjin Hong、Brian P. Rubin、Ajaybabu V. Pobbati、Jean‐François Guichou、Philippe Cotelle、Fabrice Bailly

  DOI：10.1002/cmdc.202100153

  日期：2021.9.16

  Starting from our previously reported hit, a series of 1,5-diaryl-1,2,3-triazole-4-carbohydrazones were synthesized and evaluated as inhibitors of the YAP/TAZ-TEAD complex. Their binding to hTEAD2 was confirmed by nanodifferential scanning fluorimetry, and some of the compounds were also found to moderately disrupt the YAP-TEAD interaction, as assessed by a fluorescence polarization assay. A TEAD luciferase

  从我们之前报道的命中开始，合成了一系列 1,5-diaryl-1,2,3-triazole-4-carbohydrazones，并作为 YAP/TAZ-TEAD 复合物的抑制剂进行了评估。它们与 hTEAD2 的结合通过纳米微分扫描荧光法得到证实，并且通过荧光偏振测定法评估，还发现一些化合物会适度破坏 YAP-TEAD 相互作用。在 HEK293T 细胞中进行的 TEAD 荧光素酶基因报告基因检测和在 MDA-MB231 细胞中进行的 RTqPCR 测量表明，这些化合物在微摩尔范围内抑制 YAP/TAZ-TEAD 对细胞的活性。尽管该系列的一些化合物显示出细胞毒性作用，但它们仍然是很好的起点，并且可以在未来适当地修改为有效且可行的 YAP-TEAD 破坏剂。