2-(苄基氨基)乙酸甲酯 | 17136-35-5

• 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: 2-(苄基氨基)乙酸甲酯
• 中文别名: N-苄基甘氨酸甲酯
• 英文名称: N-benzyl glycine methyl ester hydrochloride
• 英文别名: Methyl 2-(benzylamino)acetate hydrochloride；methyl 2-(benzylamino)acetate;hydrochloride
• CAS: 17136-35-5
• 化学式: C₁₀H₁₃NO₂*ClH
• 分子量: 215.68
• InChiKey: KITLJURGIVERDS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.37
• 重原子数：
  14
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  38.3
• 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,P301+P312,P302+P352,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Bzl-gly-ome 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: Bzl-gly-ome hcl
CAS number: 17136-35-5

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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: C10H13NO2.ClH
Molecular weight: 215.7

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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-(苄基氨基)乙酸甲酯 在 盐酸 、 偶氮二甲酸二异丙酯 作用下， 以 吡啶 、 水 为溶剂， 反应 168.0h， 以62%的产率得到甘氨酸甲酯盐酸盐
  参考文献：
  名称：

  1，6-脱水-β-D-六吡喃糖的苄基氨基衍生物的选择性N-脱苄基作用

  摘要：

  当D-葡萄糖，D-lyxo中的1,6-脱水β-D-六吡喃糖的2-，3-和4-（苄氨基）-2-，3-和4-脱氧衍生物系列时，使D-阿拉伯糖构型与偶氮二羧酸二异丙酯反应，在O-苄基存在下选择性地裂解N-苄基。产率为51％至97％。还讨论了一些脂族苄胺的脱苄基作用。

  DOI：

  10.1021/ol005746g
• 作为产物：
  描述：

  N-苄基甘氨酸乙酯 在 sodium hydroxide 、 氯化亚砜 作用下， 生成 2-(苄基氨基)乙酸甲酯
  参考文献：
  名称：

  Welkstoffe und Antibiotika 37. Mitteilng [1]. Zwischenprodukte zur Synthese von Verbindungen der Lycomarasin-Reihe aus Glycin undL-Serin

  摘要：

  AbstractAus Glycin und L‐Serin, die durch mehrere, offenbar noch unbekannte, einfache Derivate charakterisiert wurden, konnten verschiedene für die Synthese von Verbindungen der Lycomarasmin‐ und der Aspergillomarasmin‐ und der Aspergillomarasmin‐B‐Reihe erfolgversprechende Zwischenprodukte (z. B. IIIc, VII, VIII) hergestellt werden.

  DOI：

  10.1002/hlca.19680510108

文献信息

• Efficient Assembly of Polysubstituted Pyrroles via a (3 + 2) Cycloaddition/Skeletal Rearrangement/Redox Isomerization Cascade Reaction
  作者：Yuanyuan Yu、Chunyu Wang、Xinze He、Xiaotong Yao、Liansuo Zu

  DOI：10.1021/ol501580b

  日期：2014.7.3

  redox isomerization, for the synthesis of 3-allyl pyrroles is reported. In a single step, readily accessible simple starting materials are transformed into highly substituted pyrroles with high efficiency. The products obtained contain allyl substituents, which can be readily elaborated to other useful functional groups. The reaction proceeds through an unusual (3 + 2) cycloaddition/skeletal rearrangement/redox

  报道了一种空前的级联策略，与氧化还原异构化一起用于合成3-烯丙基吡咯。只需一步，即可轻松获得的简单原料就可以高效地转化为高度取代的吡咯。获得的产物含有烯丙基取代基，其可以容易地修饰成其他有用的官能团。反应通过异常的（3 + 2）环加成/骨架重排/氧化还原异构化途径进行。
• 3-(1,3-dithiol-2-ylidene)-2,4-dioxopyrrolidines, -piperidines, and
  申请人：Tanabe Seiysku Co., Ltd.

  公开号：US04663319A1

  公开（公告）日：1987-05-05

  Novel thioketene derivatives of the formula: ##STR1## wherein R.sup.1 is hydrogen atom, an alkyl group, a lower alkenyl group, a phenyl group or a group of the formula: --B--Y; Y is a nitrogen-containing monocyclic heterocyclic group or a substituted or unsubstituted phenyl group; B is a straight or branched lower alkylene group; R.sup.2 and R.sup.3 are both a lower alkyl group or are combined together to form a group of the formula: --CH.sub.2 CH.sub.2 -- or --CH.dbd.CH--; R.sup.4 is hydrogen atom, a lower alkyl group or a (lower alkoxy)carbonyl group; A is a group of the formula: --(CH.sub.2).sub.n -- or --CH(COOR.sup.5)--; n is an integer of 0, 1 or 2 and R.sup.5 is a lower alkyl group, are disclosed. The compound (I) is useful as an agent for treating and protecting various liver diseases.

  新型的硫酮烯衍生物的化学式如下：##STR1## 其中R.sup.1是氢原子，烷基基团，较低的烯基基团，苯基或者化学式为：--B--Y的基团；Y是含氮的单环杂环基团或者取代或未取代的苯基；B是直链或支链的较低烷基烯基基团；R.sup.2和R.sup.3都是较低烷基基团或者结合在一起形成化学式为：--CH.sub.2 CH.sub.2 --或者--CH.dbd.CH--的基团；R.sup.4是氢原子，较低烷基基团或者(较低烷氧基)羰基基团；A是化学式为：--(CH.sub.2).sub.n --或者--CH(COOR.sup.5)--的基团；n是0、1或2的整数，R.sup.5是较低烷基基团。该化合物(I)可用作治疗和保护各种肝脏疾病的药剂。
• New fMLF-OMe Analogues Containing Constrained Mimics of Phenylalanine Residue
  作者：Ines Torrini、Gaia Mastropietro、Giampiero Pagani Zecchini、Mario Paglialunga Paradisi、Gino Lucente、Susanna Spisani

  DOI：10.1002/(sici)1521-4184(199805)331:5<170::aid-ardp170>3.0.co;2-b

  日期：1998.5

  different analogues of the native ligand have been synthesized and evaluated. Compounds 1‐3 possess the general formula HCO‐Met‐Leu‐Xaa‐OMe with Xaa = N‐benzylglycine, N‐benzylphenylalanine, and α,α‐dibenzylglycine, respectively. In the analogue 4 the constraint at the C‐terminus has been obtained by incorporating a 2‐oxopiperazine ring, made up of two phenylalanine residues, to replace the native

  在一项旨在阐明 HCO-Met-Leu-Phe-OMe (fMLF-OMe) 结构特征的研究项目中，该结构特征控制与 C-末端残基对应的受体的相互作用，天然配体的四种不同类似物具有被合成和评估。化合物 1-3 的通式为 HCO-Met-Leu-Xaa-OMe，其中 Xaa = N-苄基甘氨酸、N-苄基苯丙氨酸和 α, α-二苄基甘氨酸。在类似物 4 中，通过引入由两个苯丙氨酸残基组成的 2-氧代哌嗪环来取代天然的 C-末端 Phe 残基，从而获得了 C-末端的约束。讨论了化学修饰对新类似物活性的影响。
• 一种罗沙司他中间体的制备方法
  申请人：扬子江药业集团有限公司

  公开号：CN112661699B

  公开（公告）日：2022-03-22

  本发明公开了一种罗沙司他中间体的制备方法，该方法包括如下步骤：酸酐开环、酯化、关环、芳构化、脱保护、氯代及甲基化共六步反应，得到罗沙司他中间体。本发明的制备方法，充分利用原子经济理论，易操作、低成本、低污染。适用于大批量工业化生产；而且仅经过一次精制，色谱纯度可达到99.5％以上，六步反应总收率在30％以上。
• Inhibitors of histone deacetylase
  申请人：Tessier Pierre

  公开号：US09096565B2

  公开（公告）日：2015-08-04

  This invention relates to compounds for the inhibition of histone deacetylase. More particularly, the invention provides for compounds of the Formula (I) and N-oxides, hydrates, solvates, pharmaceutically acceptable salts, prodrugs and complexes thereof, and racemic and scalemic mixtures, diastereomers and enantiomers thereof, wherein groups L, M, X and Y are as defined herein.

  该发明涉及用于抑制组蛋白去乙酰化酶的化合物。更具体地说，该发明提供了式(I)的化合物及其N-氧化物、水合物、溶剂物、药学上可接受的盐、前药和配合物，以及它们的外消旋混合物、对映体和非对称体，其中，L、M、X和Y基团如本文所定义。