2-氨基-2-甲基丙酸叔丁酯盐酸盐 | 84758-81-6

• 物质功能分类: 有机原料 - 氨基化合物
• 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: 2-氨基-2-甲基丙酸叔丁酯盐酸盐
• 中文别名: 2-氨基-2-甲基丙酸叔丁酯盐酸
• 英文名称: 2-amino-isobutyric acid tert-butyl ester hydrochloride
• 英文别名: tert-butyl 2-amino-2-methylpropanoate hydrochloride；H-Aib-O^tBu*HCl；tert-butyl 2-amino-2-methylpropanoate;hydrochloride
• CAS: 84758-81-6
• 化学式: C₈H₁₇NO₂*ClH
• 分子量: 195.689
• InChiKey: YZKDXIFGPWUKTI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.49
• 重原子数：
  12
• 可旋转键数：
  3
• 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：
  2
• 氢受体数：
  3

安全信息

• 海关编码：
  2922499990
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,H335
• 储存条件：
  存储条件：室温且干燥环境下保存

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: H-Aib-OtBu HCl
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: H-Aib-OtBu HCl
CAS number: 84758-81-6

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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: C8H17NO2.ClH
Molecular weight: 195.7

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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：

  2-氨基-2-甲基丙酸叔丁酯盐酸盐 在 palladium 10% on activated carbon 氢气 、 三乙胺 作用下， 以 甲醇 、 1,1-二氯乙烷 、 二氯甲烷 、 乙腈 为溶剂， 20.0 ℃ 、500.01 kPa 条件下， 生成
  参考文献：
  名称：

  Substituted imidazoline-2,4-diones, process for preparation thereof, medicaments comprising these compounds and use thereof

  摘要：

  该发明涉及式(I)的化合物，其中基团R和R'、A、D、E、G、L、p以及R1到R10具有所述含义，以及它们的生理相容盐。所述化合物适用于作为抗肥胖药物。

  公开号：

  US20110112097A1
• 作为产物：
  描述：

  Z-Aib-OtBu 在 palladium on activated charcoal 氢气 作用下， 以75%的产率得到2-氨基-2-甲基丙酸叔丁酯盐酸盐
  参考文献：
  名称：

  在13 C-NMR-谱和新方法中合成pH值为2-甲基丙氨酸的肽

  摘要：

  通过13 C-NMR研究了不常见的氨基酸2-甲基丙氨酸（α-氨基异丁酸，Aib）。关于相邻基团和氨基酸，讨论了Aib的氨基或羧基保护的衍生物和受保护的寡肽的化学位移。研究了Aib，Aib-Ala，Ala-Aib，Aib-Ala-Aib和Aib-Ala-Aib-Ala-Aib的13 C-NMR光谱的pH依赖性。使用这些示例，首次展示了一种新的有利方法，用于评估NMR滴定曲线，该方法使用了所谓的化学位移图（CS图）。

  DOI：

  10.1016/0040-4020(82)85164-8
• 作为试剂：
  描述：

  5,5-Dimethyl-3-(4-methylsulfanyl-3-trifluoromethylphenyl)-imidazolidine-2,4-dione 、 5-氨基-2-甲硫基三氟甲苯 、 、 光气 在 四氢呋喃 、 2-氨基-2-甲基丙酸叔丁酯盐酸盐 、 三乙胺 、 乙酸乙酯 、 magnesium sulfate 作用下， 以 乙腈 、 甲苯 为溶剂， 反应 6.0h， 以tert-Butyl 2-methyl-2-[3-(4-methylsulfanyl-3-trifluoromethylphenyl)ureido]propionate (molecular weight 392.13 (C17H23F3N2O3S); retention time Rt=2.40 min. [B]; MS (ESI): 337.26 (MH+−C4H8)) was obtained的产率得到tert-butyl 2-methyl-2-[3-(4-methylsulfanyl-3-trifluoromethylphenyl)ureido]propionate
  参考文献：
  名称：

  Arylaminoaryl-alkyl-substituted imidazolidine-2,4-diones, process for preparing them, medicaments comprising these compounds, and their use

  摘要：

  本发明涉及式（I）的芳基氨基芳基-烷基取代咪唑烷酮-2,4-二酮，以及它们的生理耐受盐：其中R，R'，R1至R10，A，D，E，G，L和p如此定义。本发明还涉及制备它们的过程，包括它们的制药组合物和它们的治疗用途。例如，这些化合物适用于抗肥胖药物和治疗心脏代谢综合症。

  公开号：

  US20090215728A1

文献信息

• [EN] PROCESSES FOR THE PREPARATION OF FUNGICIDAL COMPOUNDS<br/>[FR] PROCÉDÉS DE PRÉPARATION DE COMPOSÉS FONGICIDES
  申请人：GILEAD APOLLO LLC

  公开号：WO2018161008A1

  公开（公告）日：2018-09-07

  Provided herein are processes for the preparation of stereomerically enriched compounds of Formulas I-014, I-020, I-064, I-074, I-082, I-089, I-090, I-095, I-171, I-181, I-184, I-186, I-189, I-191, I-192, I-193, I-205, I-206, I-208, I-211, I-212, I-213, I-220, I-229, I-231, I-233, I-234, I-246, I-251, I-258, I-259, I-262, I-263, I-285, I-323 and I-400. The compounds described herein exhibit activity as pesticides and are useful, for example, in methods for the control of fungal pathogens and diseases caused by fungal pathogens in plants. A preferred process is directed to preparing a stereomerically enriched compound of Formula V-1 or V-2-F by assymetrical reduction in the presence of a chiral organometallic catalyst.

  本文提供了制备具有I-014、I-020、I-064、I-074、I-082、I-089、I-090、I-095、I-171、I-181、I-184、I-186、I-189、I-191、I-192、I-193、I-205、I-206、I-208、I-211、I-212、I-213、I-220、I-229、I-231、I-233、I-234、I-246、I-251、I-258、I-259、I-262、I-263、I-285、I-323和I-400的立体富集化合物的方法。本文描述的化合物表现出作为杀虫剂的活性，并且在例如用于控制植物中由真菌病原体引起的真菌病害的方法中是有用的。一种首选的方法是通过在手性有机金属催化剂存在下进行不对称还原来制备具有V-1或V-2-F式的立体富集化合物。
• Ataxia Telengiectasia And RAD3-Related (ATR) Inhibitors And Methods Of Their Use
  申请人：Atrin Pharmaceuticals LLC

  公开号：US20170291911A1

  公开（公告）日：2017-10-12

  The disclosure is directed to compounds and compositions that inhibit Ataxia Telengiectasia And Rad3-Related (ATR) Protein Kinase and methods of their use.

  该披露涉及抑制共济失调毛细血管扩张性和Rad3相关蛋白激酶（ATR）的化合物和组合物，以及它们的使用方法。
• Synthesis of Cyclohexapeptides Containing Pro and Aib Residues
  作者：Tatjana Jeremic、Anthony Linden、Heinz Heimgartner

  DOI：10.1002/hlca.200490275

  日期：2004.12

  Cyclization reactions on hexapeptides containing several α-aminoisobutyric acid (=2-amino-2-methylpropanoic acid; Aib) residues and the turn-promoting glycine (Gly) and proline (Pro) residues were investigated. Eight linear hexapeptides were synthesized, and their cyclization was attempted with various coupling reagents. The macrolactamization step proved to be difficult since only three hexapeptides

  研究了含有几个α-氨基异丁酸（= 2-氨基-2-甲基丙酸； Aib）残基以及促转甘氨酸（Gly）和脯氨酸（Pro）残基的六肽的环化反应。合成了八个线性六肽，并尝试使用各种偶联剂将其环化。大内酰胺化步骤被证明是困难的，因为仅三个六肽可以被环化。后两个肽中的两个是同一环六肽的线性前体，即环（Aib-Aib-Phe-Pro-Aib-Gly）（1）。出人意料的是，他们给了1几乎相同的收益率。因此，1通过使用DEPBT作为偶联剂，而在导致Aib取代/苯丙氨酸位点环化时在苯丙氨酸/临现场环闭合，35％产率得到1通过分别使用PyAOP和DEPC，在28和34％的收率（DEPBT ＝ 3-[（二乙氧基磷酰基）氧基] -1，2，3-苯并三嗪-4（3H）-1，PyAOP ＝（1H -7-氮杂苯并三唑-1-基氧基）三吡咯烷-1-基六氟磷酸phosph，DEPC =二乙基磷氰化物）。当在环化步骤中使用DEPC时，
• TRIAZOLE ACC INHIBITORS AND USES THEREOF
  申请人：Gilead Apollo, LLC

  公开号：US20170166584A1

  公开（公告）日：2017-06-15

  The present invention provides triazole compounds useful as inhibitors of Acetyl CoA Carboxylase (ACC), compositions thereof, and methods of using the same.

  本发明提供了三唑化合物，可用作乙酰辅酶A羧化酶（ACC）的抑制剂，以及其组合物和使用方法。
• The ‘Azirine/Oxazolone Method’ on Solid Phase: Introduction of Variousα,α-Disubstitutedα-Amino Acids
  作者：Simon Stamm、Anthony Linden、Heinz Heimgartner

  DOI：10.1002/hlca.200690019

  日期：2006.1

  been synthesized from the N- to the C-terminus by the ‘azirine/oxazolone method’ under solid-phase conditions. In this convenient method for the synthesis of sterically demanding peptides on solid-phase, 2H-azirin-3-amines are used to introduce the α,α-disubstituted α-amino acids without the need for additional reagents. Furthermore, the synthesis of poly(Aib) sequences has been explored.

  包含各种α，α-二取代的α-氨基酸的肽，例如α-氨基异丁酸（Aib），1-氨基环戊烷-1-羧酸，α-甲基苯丙氨酸和3-氨基-3,4,5,6-四氢在固相条件下，通过“叠氮基/恶唑酮法”从N-至C-末端合成了-2 H-吡喃-3-羧酸。在这种方便的在固相上合成空间上需要的肽的方法中，使用2 H-叠氮基-3-胺来引入α，α-二取代的α-氨基酸，而无需额外的试剂。此外，已经研究了poly（Aib）序列的合成。