(3S)-3-氨基丁酸叔丁酯 | 161105-54-0

• 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: (3S)-3-氨基丁酸叔丁酯
• 中文别名: (S)-3-氨基丁酸叔丁酯
• 英文名称: tert-butyl (3S)-3-aminobutanoate
• 英文别名: tert-butyl (S)-3-aminobutanoate
• CAS: 161105-54-0
• 化学式: C₈H₁₇NO₂
• 分子量: 159.228
• InChiKey: BFFNZGWJTHWUMY-LURJTMIESA-N

物化性质

• 沸点：
  207.1±23.0 °C(Predicted)
• 密度：
  0.946±0.06 g/cm3(Predicted)
• 稳定性/保质期：
  遵照规定使用和储存，则不会发生分解。

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  11
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  52.3
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险品标志：
  C
• 危险类别码：
  R34
• 危险品运输编号：
  UN 2735
• 海关编码：
  29224985
• 安全说明：
  S45
• 储存条件：
  存于阴凉干燥处。

SDS

Name:	tert-Butyl (3S)-3-Aminobutanoate 95% Material Safety Data Sheet
Synonym:	None Known
CAS:	161105-54-0

Section 1 - Chemical Product MSDS Name:tert-Butyl (3S)-3-Aminobutanoate 95% Material Safety Data Sheet
Synonym:None Known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
161105-54-0	tert-Butyl (3S)-3-Aminobutanoate	95%	unlisted

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

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Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:

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Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Use with adequate ventilation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 161105-54-0: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Viscous liquid
Color: clear to light yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C8H17NO2
Molecular Weight: 159.22

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 161105-54-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
tert-Butyl (3S)-3-Aminobutanoate - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 161105-54-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 161105-54-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 161105-54-0 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  (3S)-3-氨基丁酸叔丁酯 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 15.0h， 以92%的产率得到(S)-3-氨基丁酸
  参考文献：
  名称：

  平行合成手性β-氨基酸

  摘要：

  使用高手性锂N-苄基-N-（α-甲基苄基）酰胺的共轭加成，完成了对映体纯度高的30个β-氨基酸阵列的平行不对称合成。该协议的实验简单性和高度实用性通过高15种α，β-不饱和酯的高效平行转化为相应β-氨基酸的对映体系列以高总收率和选择性进行了证明，且每个步骤的纯化步骤最少反应方案。

  DOI：

  10.1016/j.tetasy.2007.06.008
• 作为产物：
  描述：

  二乙基膦酰基乙酸叔丁酯 在 palladium dihydroxide 正丁基锂 、 氢气 、 溶剂黄146 作用下， 以 四氢呋喃 、 甲醇 、 正己烷 、 水 为溶剂， -78.0~20.0 ℃ 、101.33 kPa 条件下， 反应 28.0h， 生成 (3S)-3-氨基丁酸叔丁酯
  参考文献：
  名称：

  平行合成手性β-氨基酸

  摘要：

  使用高手性锂N-苄基-N-（α-甲基苄基）酰胺的共轭加成，完成了对映体纯度高的30个β-氨基酸阵列的平行不对称合成。该协议的实验简单性和高度实用性通过高15种α，β-不饱和酯的高效平行转化为相应β-氨基酸的对映体系列以高总收率和选择性进行了证明，且每个步骤的纯化步骤最少反应方案。

  DOI：

  10.1016/j.tetasy.2007.06.008

文献信息

• [EN] CONTROLLED-RELEASE TYROSINE KINASE INHIBITOR COMPOUNDS WITH LOCALIZED PK PROPERTIES<br/>[FR] COMPOSÉS INHIBITEURS DE TYROSINE KINASE À LIBÉRATION CONTRÔLÉE PRÉSENTANT DES PROPRIÉTÉS PHARMACOCINÉTIQUES LOCALISÉES
  申请人：ASCENDIS PHARMA ONCOLOGY DIV A/S

  公开号：WO2020254613A1

  公开（公告）日：2020-12-24

  The present invention relates to a water-insoluble controlled-release tyrosine kinase inhibitor ("TKI") compound for use in the treatment of a cell-proliferation disorder, wherein said water-insoluble controlled-release TKI compound releases one or more TKI drug, wherein the water-insoluble controlled-release TKI compound is administered by intra-tissue administration and wherein the total amount of TKI moieties and TKI drug molecules remaining locally in such tissue 3 days after said intra-tissue administration is at least 25% of the amount of TKI moieties or TKI drug molecules administered by said intra-tissue administration; and to related aspects.

  本发明涉及一种水不溶性控释酪氨酸激酶抑制剂（“TKI”）化合物，用于治疗细胞增殖紊乱，其中所述水不溶性控释TKI化合物释放一种或多种TKI药物，所述水不溶性控释TKI化合物通过组织内给药给予，并且在所述组织内给药后的第3天，所述组织中残留的TKI基团和TKI药物分子的总量至少为所述组织内给药给予的TKI基团或TKI药物分子总量的25％；以及相关方面。
• HIV INTEGRASE INHIBITORS
  申请人：ViiV Healthcare Company

  公开号：US20150225399A1

  公开（公告）日：2015-08-13

  The present invention features compounds that are HIV integrase inhibitors and therefore are useful in the inhibition of HIV replication, the prevention and/or treatment of infection by HIV, and in the treatment of AIDS and/or ARC.

  本发明具有作为HIV整合酶抑制剂的化合物，因此在抑制HIV复制、预防及/或治疗HIV感染以及治疗艾滋病及/或艾滋病相关综合症方面具有用途。
• Mechanism-Based Inhibitors of the Human Sirtuin 5 Deacylase: Structure-Activity Relationship, Biostructural, and Kinetic Insight
  作者：Nima Rajabi、Marina Auth、Kathrin R. Troelsen、Martin Pannek、Dhaval P. Bhatt、Martin Fontenas、Matthew D. Hirschey、Clemens Steegborn、Andreas S. Madsen、Christian A. Olsen

  DOI：10.1002/anie.201709050

  日期：2017.11.20

  The sirtuin enzymes are important regulatory deacylases in a variety of biochemical contexts and may therefore be potential therapeutic targets through either activation or inhibition by small molecules. Here, we describe the discovery of the most potent inhibitor of sirtuin 5 (SIRT5) reported to date. We provide rationalization of the mode of binding by solving co‐crystal structures of selected inhibitors

  sirtuin酶在各种生化环境中是重要的调节性去酰基化酶，因此可能通过小分子的激活或抑制而成为潜在的治疗靶标。在这里，我们描述了迄今为止报道的最有效的sirtuin 5（SIRT5）抑制剂的发现。通过解决与人类和斑马鱼SIRT5复杂的选定抑制剂的共晶体结构，我们提供了结合模式的合理化方法，这为进一步优化具有更多“类药物”性质的抑制剂提供了见识。重要的是，酶动力学评估显示出缓慢，紧密的抑制机制，这对于SIRT5而言是前所未有的。当将抑制剂应用于生物学探测机制时，这是重要的信息。
• [EN] CONTROLLED-RELEASE TYROSINE KINASE INHIBITOR COMPOUNDS WITH LOCALIZED PD PROPERTIES<br/>[FR] COMPOSÉS INHIBITEURS DE TYROSINE KINASES À LIBÉRATION CONTRÔLÉE PRÉSENTANT DES PROPRIÉTÉS PHARMACODYNAMIQUES LOCALISÉES
  申请人：ASCENDIS PHARMA ONCOLOGY DIV A/S

  公开号：WO2020254612A1

  公开（公告）日：2020-12-24

  The present invention relates to a water-insoluble controlled-release TKI compound for use in the treatment of a cell-proliferation disorder, wherein said water-insoluble controlled-release TKI compound releases one or more TKI drug, wherein upon intra-tissue administration of a single dose of the water-insoluble controlled-release TKI compound anti-tumor activity is observed between 7 and 21 days following administration of the water-insoluble controlled-release TKI compound, and wherein the change in mean arterial blood pressure as measured in mmHg is less than 50% of the change in mean arterial blood pressure observed in the same animal species treated with a daily equimolar dose of the corresponding free TKI drug; and to related aspects.

  本发明涉及一种水不溶性控释TKI化合物，用于治疗细胞增殖紊乱，其中所述水不溶性控释TKI化合物释放一种或多种TKI药物，在给予一剂量的水不溶性控释TKI化合物后，在给予水不溶性控释TKI化合物后的7至21天内观察到抗肿瘤活性，并且所测得的平均动脉血压的变化以mmHg为单位，小于相同动物种类中用相应的游离TKI药物进行每日等摩尔剂量处理时观察到的平均动脉血压变化的50％以下；以及相关方面。
• [EN] TYROSINE KINASE INHIBITOR CONJUGATES<br/>[FR] CONJUGUÉS INHIBITEUR DE TYROSINE KINASE
  申请人：ASCENDIS PHARMA ONCOLOGY DIV A/S

  公开号：WO2020254609A1

  公开（公告）日：2020-12-24

  The present invention relates to a tyrosine kinase inhibitor ("TKI") conjugate or a pharmaceutically acceptable salt thereof, wherein said conjugate comprises a plurality of TKI moieties -D covalently conjugated via at least one moiety -L1 -L2 - to a polymeric moiety Z, wherein -L - is covalently and reversibly conjugated to -D and -L2 - is covalently conjugated to Z and wherein -L1- is a linker moiety and -L2- is a chemical bond or a spacer moiety; and to related aspects.

  本发明涉及一种酪氨酸激酶抑制剂（"TKI"）共轭物或其药学上可接受的盐，其中所述共轭物包括多个TKI基团-D，通过至少一个基团-L1-L2-共价连接到聚合物基团Z，其中-L-与-D共价可逆地结合，-L2-与Z共价结合，-L1-是连接基团，-L2-是化学键或间隔基团；以及相关方面。