(3R)-3-[[(1,1-二甲基乙炔氧基)羰基]氨基]-丁酸 | 159991-23-8

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物
• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 中文名称: (3R)-3-[[(1,1-二甲基乙炔氧基)羰基]氨基]-丁酸
• 中文别名: Boc-D-beta-高丙氨酸；(R)-N-Boc-3-氨基丁酸；(R)-3-(叔丁氧羰基氨基)丁酸；(R)-3-(BOC-氨基)丁酸；BOC-R-3-氨基丁酸
• 英文名称: (R)-3-((tert-butoxycarbonyl)amino)butanoic acid
• 英文别名: (3R)-3-[[(tert-butoxy)carbonyl]amino]butanoic acid；Boc-L-β-homoalanine；(R)-N-Boc-3-aminobutyric acid；(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
• CAS: 159991-23-8
• 化学式: C₉H₁₇NO₄
• 分子量: 203.238
• InChiKey: PYNDHEONPQYIAN-ZCFIWIBFSA-N

物化性质

• 熔点：
  104-107 °C
• 沸点：
  339.5±25.0 °C(Predicted)
• 密度：
  1.101±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  14
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.78
• 拓扑面积：
  75.6
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 海关编码：
  2924199090
• 危险性防范说明：
  P261,P273,P305+P351+P338
• 危险性描述：
  H315,H319,H335,H412
• 储存条件：
  存储于0-5°C环境中

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: (R)-N-Boc-3-aminobutyric acid
Synonyms: Boc-D-beta-homoalanine

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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: (R)-N-Boc-3-aminobutyric acid
CAS number: 159991-23-8

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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.
Storage: Store in closed vessels, refrigerated.

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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
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C9H17NO4
Molecular weight: 203.2

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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：

  (3R)-3-[[(1,1-二甲基乙炔氧基)羰基]氨基]-丁酸 在 4-二甲氨基吡啶 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 二氯甲烷 、 乙腈 为溶剂， 反应 7.0h， 生成 tert-butyl (2R)-5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-4-hydroxy-2-methyl-6-oxo-3,6-dihydropyridine-1(2H)-carboxylate
  参考文献：
  名称：

  [EN] 3-(ANILINO)-2-[3-(3-ALKOXY-PYRIDIN-4-YL]-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE DERIVATIVES AS EGFR INHIBITORS FOR THE TREATMENT OF CANCER
  [FR] DÉRIVÉS DE 3-(ANILINO)-2-[3-(3-ALCOXY-PYRIDIN-4-YL]-1,5,6,7-TÉTRAHYDRO-4H-PYRROLO [3,2-C] PYRIDIN-4-ONE EN TANT QU'INHIBITEURS D'EGFR POUR LE TRAITEMENT DU CANCER

  摘要：

  3-(苯胺基)-2-[3-(3-烷氧基吡啶-4-基]-1,5,6,7-四氢-4H-吡咯[3,2-c]吡啶-4-酮衍生物（式I）作为EGFR抑制剂用于癌症治疗。

  公开号：

  WO2021198020A1
• 作为产物：
  描述：

  BOC-DL-3-氨基乙酸 在 麻黄碱 作用下， 以 乙醇 为溶剂， 以37.1 g的产率得到(3R)-3-[[(1,1-二甲基乙炔氧基)羰基]氨基]-丁酸
  参考文献：
  名称：

  (R)-3-氨基丁醇的制备方法

  摘要：

  本发明涉及药物中间体合成技术领域，具体公开了一种度鲁特韦中间体(R)‑3‑氨基丁醇的制备方法，是以3‑（Boc‑氨基）丁酸为起始原料，经过手性拆分得到式Ⅰ化合物；再经过硼氢化钠和路易斯酸还原得到式Ⅱ化合物；最后氨基脱保护得到(R)‑3‑氨基丁醇。本发明方法所用的原料价廉易得，反应条件温和，安全性可靠，工艺稳定性良好，收率高，光学纯度高，绿色环保，适合于工业化生产。

  公开号：

  CN106966912B

文献信息

• [EN] BCL6 INHIBITORS<br/>[FR] INHIBITEURS DE BCL6
  申请人：CANCER RESEARCH TECH LTD

  公开号：WO2019197842A1

  公开（公告）日：2019-10-17

  The present invention relates to compounds of formula I that function as inhibitors of BCL6 (B-cell lymphoma 6) activity Formula (I) wherein X1, X2, R1, R2, R30, R31 and Ring A are each as defined herein. The present invention also relates to processes for the preparation of these compounds, to pharmaceutical compositions comprising them, and to their use in the treatment of proliferative disorders, such as cancer, as well as other diseases or conditions in which BCL6 activity is implicated.

  本发明涉及具有以下公式I的化合物，这些化合物作为BCL6（B细胞淋巴瘤6）活性的抑制剂发挥作用。其中X1, X2, R1, R2, R30, R31和环A均按本发明定义。本发明还涉及制备这些化合物的方法，包含它们的药物组合物，以及它们在治疗增殖性疾病，如癌症，以及BCL6活性涉及的其他疾病或状况中的应用。
• [EN] SUBSTITUTED CYCLOHEXYLAMINE COMPOUNDS<br/>[FR] COMPOSÉS DE CYCLOHEXYLAMINE SUBSTITUÉS
  申请人：EPIZYME INC

  公开号：WO2016040502A1

  公开（公告）日：2016-03-17

  The present disclosure provides substituted cyclohexylamine compounds having Formula (I): and the pharmaceutically acceptable salts and solvates thereof, wherein R1, R2a, R2b, R3a, R3b, R4, R5, and R7 are defined as set forth in the specification. The present disclosure is also directed to the use of compounds of Formula I to treat a disorder responsive to the blockade of SMYD proteins such as SMYD3 or SMYD2. Compounds of the present disclosure are especially useful for treating cancer.

  本公开提供具有以下式（I）的取代环己胺化合物及其药学上可接受的盐和溶剂，其中R1、R2a、R2b、R3a、R3b、R4、R5和R7如规范中所述。本公开还涉及使用式I的化合物治疗对SMYD蛋白的阻断具有响应的疾病，如SMYD3或SMYD2。本公开的化合物特别适用于治疗癌症。
• Substituted Cyclohexylamine Compounds
  申请人：EPIZYME, INC.

  公开号：US20200123142A1

  公开（公告）日：2020-04-23

  The present disclosure provides substituted cyclohexylamine compounds having Formula (I): and the pharmaceutically acceptable salts and solvates thereof, wherein R 1 , R 2a , R 2b , R 3a , R 3b , R 4 , R 5 , and R 7 are defined as set forth in the specification. The present disclosure is also directed to the use of compounds of Formula I to treat a disorder responsive to the blockade of SMYD proteins such as SMYD3 or SMYD2. Compounds of the present disclosure are especially useful for treating cancer.

  本公开提供具有化学式（I）的替代环己胺化合物及其药用可接受的盐和溶剂化合物，其中R1、R2a、R2b、R3a、R3b、R4、R5和R7如规范中所定义。本公开还涉及使用化合物I的方法来治疗对SMYD蛋白如SMYD3或SMYD2阻断产生反应的疾病。本公开的化合物特别适用于治疗癌症。
• A Convenient Synthesis of Chiral β³-Amino Acids
  作者：Tushar K. Chakraborty、Animesh Ghosh

  DOI：10.1055/s-2002-35608

  日期：——

  A novel method for the synthesis of chiral β3-amino acids is developed where the acid functionality was built by oxidative cleavage of an α-allylic group that was introduced by Evans’ asymmetric alkylation of an appropriate acid substrate and the amino part came from the amide of the original carboxyl group following a modified Hofmann rearrangement reaction.

  开发了一种合成手性β3-氨基酸的新方法，其中酸功能团是通过氧化断裂引入的α-烯丙基，该基团由Evans不对称烷基化适当的酸底物引入，而氨基部分则来自原始羧基的酰胺，经过改良的Hofmann重排反应后形成。
• Ferrichrome Has Found Its Match: Biomimetic Analogues with Diversified Activity Map Discrete Microbial Targets
  作者：Jenny Besserglick、Evgenia Olshvang、Agnieszka Szebesczyk、Joseph Englander、Dana Levinson、Yitzhak Hadar、Elzbieta Gumienna-Kontecka、Abraham Shanzer

  DOI：10.1002/chem.201702647

  日期：2017.9.21

  Siderophores provide an established platform for studying molecular recognition principles in biological systems. Herein, the preparation of ferrichrome (FC) biomimetic analogues varying in length and polarity of the amino acid chain separating between the tripodal scaffold and the pendent FeIII chelating hydroxamic acid groups was reported. Spectroscopic and potentiometric titrations determined their

  铁载体为研究生物系统中的分子识别原理提供了一个已建立的平台。在此，报道了在三脚架支架和悬垂的Fe III螯合异羟肟酸基团之间分离的氨基酸链的长度和极性变化的亚铁铬（FC）仿生类似物的制备。光谱和电位滴定法确定它们的铁亲和力在有效螯合剂的范围内。微生物的生长促进和铁吸收的研究在大肠杆菌，恶臭疟原虫和梅迪斯菌上进行。在当前系列中观察到了广泛的铁载体活性：来自恶臭假单胞菌中物种特异性生长促进剂的罕见情况在跨系活性和摄取途径中与类似的类似FC相似。在细菌（周质空间）与真菌（胞质溶胶）之间的广泛类似物可视化铁载体目的地的荧光偶联物，绘制了新的治疗靶标。用最有效的FC类似物修饰的量子点（QD）为固定FC识别细菌提供了一种工具。围绕QD形成的细菌簇可为其选择和集中提供平台。