(S)-3-(boc-氨基)-2-氧代-1-氮杂卓乙酸 | 79839-29-5

• 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: (S)-3-(boc-氨基)-2-氧代-1-氮杂卓乙酸
• 中文别名: (S)-3-[(叔丁氧羰基)氨基]六氢-2-氧代-1H-氮杂卓-1-乙酸；BOC-(3S)-3-氨基-1-羧甲基己内酰胺
• 英文名称: (S)-3-<(tert-butoxycarbonyl)amino>-2-oxo-1-azepineacetic acid
• 英文别名: 3(S)-[(tert-butyloxycarbonyl)amino]2-oxo-1-azepineacetic acid；(S)-3-[(tert-butoxycarbonyl)amino]-2-oxo-1-azepineacetic acid；(S)-2-(3-((tert-Butoxycarbonyl)amino)-2-oxoazepan-1-yl)acetic acid；2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetic acid
• CAS: 79839-29-5
• 化学式: C₁₃H₂₂N₂O₅
• 分子量: 286.328
• InChiKey: JABSORAZQPYNMZ-VIFPVBQESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  20
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.77
• 拓扑面积：
  95.9
• 氢给体数：
  2
• 氢受体数：
  5

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: (3S)-Boc-3-amino-1-carboxymethyl-caprolactame
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: (3S)-Boc-3-amino-1-carboxymethyl-caprolactame
CAS number: 79839-29-5

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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.
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: C13H22N2O5
Molecular weight: 286.3

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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：

  (S)-3-(boc-氨基)-2-氧代-1-氮杂卓乙酸 生成 (3S)-2-(3-amino-2-oxoazepan-1-yl)acetic acid
  参考文献：
  名称：

  摘要：

  DOI：
• 作为产物：
  描述：

  N-alpha-叔丁氧羰基-L-赖氨酸 在 palladium on activated charcoal 氢气 、 sodium hydride 、 碳酸氢钠 、 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 作用下， 以 四氢呋喃 、 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 17.25h， 生成 (S)-3-(boc-氨基)-2-氧代-1-氮杂卓乙酸
  参考文献：
  名称：

  缓激肽B（2）受体激动剂的合成和表征包含约束的二肽模拟物。

  摘要：

  先前我们已经证明了D-Tic-Oic二肽被（3S）-[氨基] -5-（羰基甲基）-2,3-二氢-1，5-苯并噻唑啉-4（5H）-一个（D -BT）缓激肽B（2）受体拮抗剂HOE 140中的部分导致了完全有效和选择性的缓激肽B（2）受体激动剂（H-DArg-Arg-Pro-Hyp-Gly-Thi-Ser-D-BT- Arg-OH，JMV1116）对人受体具有高亲和力（K（i）0.7 nM）。在本研究中，我们研究了各种约束的二肽模拟物替代D-Tic-Oic部分的影响。测试了所得化合物对克隆的人B（2）受体的结合亲和力以及与缓激肽诱导的孤立人脐静脉收缩的功能相互作用。后来，我们设计了新型缓激肽B（2）受体激动剂，它们可能对内肽酶的酶促裂解具有抗性，并且可能代表了有趣的新药理学工具。为了增加化合物JMV1116的效力，其N端部分和D-BT部分都被修饰。D-精氨酸残基被L-赖氨酸残基取代导致更有效的

  DOI：

  10.1021/jm9901531

文献信息

• [EN] SUBSTITUTED QUINOLINE CCR5 RECEPTOR ANTAGONISTS<br/>[FR] ANTAGONISTES DU RECEPTEUR CCR5 A BASE DE QUINOLEINE SUBSTITUES
  申请人：SCHERING AG

  公开号：WO2004002960A1

  公开（公告）日：2004-01-08

  The present invention relates to CCR5 receptor antagonists of formulae (1a) or (1b), enantiomers, diastereomers, salts and solvates thereof wherein R1, R2, R3, R4, R5, and R7 are as defined herein. The invention further includes a method of CCR5-mediated disorders employing such compounds.

  本发明涉及式（1a）或（1b）的CCR5受体拮抗剂，其对映体、二对映体、盐和溶剂合物，其中R1、R2、R3、R4、R5和R7如本文所定义。该发明还包括一种利用这些化合物治疗CCR5介导的疾病的方法。
• Substituted quinoline CCR5 receptor antagonists
  申请人：Schering Aktiengesellschaft

  公开号：US20040072818A1

  公开（公告）日：2004-04-15

  The present invention relates to CCR5 receptor antagonists of formulae (1a) or (1b): 1 enantiomers, diastereomers, salts and solvates thereof wherein R 1 , R 2 , R 3 , R 4 , R 5 , and R 7 are as defined herein. The invention further includes a method of CCR5-mediated disorders employing such compounds.

  本发明涉及公式（1a）或（1b）的CCR5受体拮抗剂：1对映体，对异构体，其盐和溶剂化物，其中R1、R2、R3、R4、R5和R7如本文所定义。本发明还包括一种利用这些化合物治疗CCR5介导的疾病的方法。
• STAT5 and STAT6 Degraders and Uses Thereof
  申请人：REGENTS OF THE UNIVERSITY OF MICHICAN

  公开号：US20230295197A1

  公开（公告）日：2023-09-21

  Described herein are compounds of Formula I and pharmaceutically acceptable salts, solvates, or stereoisomers thereof, as well as their uses as STAT5 and/or STAT6 degraders.

  本文描述的是式 I 化合物及其药学上可接受的盐、溶剂或立体异构体，以及它们作为 STAT5 和/或 STAT6 降解剂的用途。
• Substituted caprolactam derivatives as antihypertensives, process for preparing them, pharmaceutical composition containing them, and intermediates
  申请人：Merck & Co., Inc.

  公开号：EP0046291A2

  公开（公告）日：1982-02-24

  The invention retates to caprolactam derivatives of the formula wherein R and R are hydroxy, lower alkoxy, lower alkenoxy. aryloxy, difoweralkylamino lower alkoxy, acylamino lower alkoxy, acyloxy lower alkoxy arloweralkoxy. hydroxy lower all oxy. dihydroxy lower alkoxy, amino, hydroxyamino; R is hydrogen. alkyl of from 1 to 12 carbon atoms substituted loweralkyl, arloweralkyl, arloweralkenyl, heteroarlower alkyl or heteroarlower alkenyl, substituted arloweralkyl or substituted heteroarlower alkyl; R2 is hydrogen, lower alkyl, cyclic lower alkyl, amino, aminolower alkyl, alkylaminoloweralkyl, hydroxyalkyl, acylaminoloweralkyl, dialkylaminoloweralkyl, arlower alkyl, aryl, substituted aryl, heteroaryl, heteroarlower alkyl; R3 is hydrogen, lower alkyl, phenyl, phenyl lower alkyl, hydroxyphenyl lower alkyl, hydroxy lower alkyl, amino lower alkyl, acylamino lower aikyl, guanidino lower alkyl, imidazolyl lower alkyl, indolyl lower alkyl, mercapto lower alkyl or lower alkyl thio lower alkyl; and R3 is hydrogen or lower alkyl. These compounds are useful as angiotensin converting enzyme inhibitors and as antihypertensives. The invention relates also to a process for preparing these compounds.

  本发明涉及式如下的己内酰胺衍生物 式中 R和R是羟基、低级烷氧基、低级烯氧基、芳氧基、二低级烷基氨基低级烷氧基、酰氨基低级烷氧基、酰氧基低级烷氧基、羟基低级烷氧基、二羟基低级烷氧基、氨基、羟基氨基； R2 是氢、1 至 12 个碳原子的烷基、取代的低级烷基、低级烷基、低级烯基、杂低级烷基或杂低级烯基、取代的低级烷基或取代的杂低级烷基； R2 是氢、低级烷基、环低级烷基、氨基、氨低级烷基、烷基氨基低级烷基、羟基烷基、酰基氨基低级烷基、二烷基氨基低级烷基、芳基、取代芳基、杂芳基、杂低级烷基； R3 是氢、低级烷基、苯基、苯基低级烷基、羟基苯基低级烷基、羟基低级烷基、氨基低级烷基、酰氨基低级烷基、胍基低级烷基、咪唑基低级烷基、吲哚基低级烷基、巯基低级烷基或硫代低级烷基；和 R3 是氢或低级烷基。 这些化合物可用作血管紧张素转换酶抑制剂和降压药。本发明还涉及制备这些化合物的工艺。
• Lactam containing compounds
  申请人：E.R. Squibb & Sons, Inc.

  公开号：EP0142335A2

  公开（公告）日：1985-05-22

  New compounds of the formula are disclosed wherein R is or and R1, R2, R3. R4, R5 and n are as defined herein. These new compounds, or pharmaceutically acceptable salts thereof, possess hypotensive activity.

  公开了式 公开了新化合物，其中 R 是 或 和 R1、R2、R3.R4、R5 和 n 如本文所定义。这些新化合物或其药学上可接受的盐类具有降血压活性。