N-苄基甘氨酸 | 17136-36-6

• 物质功能分类: 生物化工 - 氨基酸及其衍生物 - 甘氨酸类衍生物
• 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: N-苄基甘氨酸
• 中文别名: 苄胺乙酸；N-苯甲基甘氨酸；N-苄甘氨酸
• 英文名称: N-benzylglycine
• 英文别名: 2-(benzylamino)acetic acid；benzyl glycine；N-(phenylmethyl)glycine；2-(benzylazaniumyl)acetate
• CAS: 17136-36-6
• 化学式: C₉H₁₁NO₂
• mdl: MFCD00190772
• 分子量: 165.192
• InChiKey: KGSVNOLLROCJQM-UHFFFAOYSA-N

物化性质

• 熔点：
  232 °C (dec.)(lit.)
• 沸点：
  308.9±25.0 °C(Predicted)
• 密度：
  1.161±0.06 g/cm3(Predicted)
• 稳定性/保质期：

  在常温常压下，该物质是稳定的。请避免与氧化物接触。

计算性质

• 辛醇/水分配系数(LogP)：
  -1.4
• 重原子数：
  12
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  49.3
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26
• 危险类别码：
  R36/37/38
• WGK Germany：
  3
• 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：
  常温下应密闭避光保存，并保持通风和干燥。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: N-Benzylglycine
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: N-Benzylglycine
CAS number: 17136-36-6

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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: C9H11NO2
Molecular weight: 165.2

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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

制备方法与用途

2-（苄基氨基）乙酸是甘氨酸（HY-Y0966）的衍生物。

反应信息

• 作为反应物：
  描述：

  N-苄基甘氨酸 在 三乙胺 作用下， 以 氯仿 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 1.42h， 生成 (2S)-2-(3-benzyl-5-oxoimidazolidin-1-yl)butanamide
  参考文献：
  名称：

  WO2008/132139

  摘要：

  公开号：
• 作为产物：
  描述：

  (二苄基氨基)乙酸 在 盐酸 、 钯 作用下， 生成 N-苄基甘氨酸
  参考文献：
  名称：

  Velluz et al., Bulletin de la Societe Chimique de France, 1954, p. 1015

  摘要：

  DOI：

文献信息

• [EN] METABOLICALLY ROBUST ANALOGS OF CYP-EICOSANOIDS FOR THE TREATMENT OF CARDIAC DISEASE<br/>[FR] ANALOGUES ROBUSTES SUR LE PLAN MÉTABOLIQUE DES CYP-EICOSANOÏDES POUR LE TRAITEMENT DES MALADIES CARDIAQUES
  申请人：OMEICOS THERAPEUTICS GMBH

  公开号：WO2017013265A1

  公开（公告）日：2017-01-26

  The present invention relates to compounds according to general formula (I) which are metabolically robust analogues of bioactive lipid mediators derived from omega-3 polyunsaturated fatty acids (n-3 PUFAs).The present invention further relates to compositions containing one or more of these compounds and to the use of these compounds or compositions for the treatment or prevention of cardiovascular diseases.

  本发明涉及符合一般式（I）的化合物，这些化合物是从ω-3多不饱和脂肪酸（n-3 PUFAs）衍生的生物活性脂质介质的代谢稳健类似物。本发明还涉及含有这些化合物中的一个或多个的组合物，以及利用这些化合物或组合物治疗或预防心血管疾病。
• Scope and Limitation of the Acid-Catalyzed Isomerization of Aib-Containing Thiopeptides
  作者：Roland A. Breitenmoser、Heinz Heimgartner

  DOI：10.1002/1522-2675(20010418)84:4<786::aid-hlca786>3.0.co;2-a

  日期：2001.4.18

  The use of amino thio S-acids in the 'azirine/oxazolone method' and a novel isomerization led to Aib-containing endothiopeptides. With the aim of generalizing this method, a variety of Aib-containing dipeptide thioanilides have been prepared. By their treatment with ZnCl2 in AcOH, followed by HCl-saturated AcOH, the C=S group was shifted from the last to the penultimate amino acid in high yield and

  在“氮丙啶/恶唑酮法”中使用氨基硫代 S-酸和一种新型异构化导致了含有 Aib 的内硫肽。为了推广该方法，已经制备了多种含有 Aib 的二肽硫代苯胺。通过在 AcOH 中用 ZnCl2 处理，然后用 HCl 饱和的 AcOH 处理，C=S 基团以高产率从最后一个氨基酸转移到倒数第二个氨基酸，并且没有差向异构化。由于该方法对于特定引入硫代酰胺基团非常有用，因此将其扩展到含有 Aib 的三肽。此外，可以证明通过螺环中间体的机制（参见方案 4）最有可能用于这种异构化。为了建立 N-酰基的提议的相邻基团参与，合成了不含 N-末端 C=O 基团的模型二肽硫代苯胺。
• [EN] DOPAMINE D3 RECEPTOR ANTAGONISTS HAVING A BICYCLO MOIETY<br/>[FR] ANTAGONISTES DU RÉCEPTEUR D3 DE LA DOPAMINE AYANT UN FRAGMENT BICYCLO
  申请人：INDIVIOR UK LTD

  公开号：WO2017021920A1

  公开（公告）日：2017-02-09

  The disclosure provides compounds having formula (I), wherein the substituents are as defined herein. The compounds are useful for modulating the dopamine D3 receptor and for treating conditions associated therewith, such as addictions, drug dependency, and psychiatric conditions.

  该披露提供了具有化学式（I）的化合物，其中取代基如本文所定义。这些化合物可用于调节多巴胺D3受体，并用于治疗与之相关的疾病，如成瘾、药物依赖和精神疾病。
• [EN] COMPOSITIONS AND METHODS FOR THE TREATMENT OF BACTERIAL INFECTIONS<br/>[FR] COMPOSÉS ET MÉTHODES POUR LE TRAITEMENT D'INFECTIONS BACTÉRIENNES
  申请人：CIDARA THERAPEUTICS INC

  公开号：WO2018006063A1

  公开（公告）日：2018-01-04

  Compositions and methods for the treatment of bacterial infections include compounds containing dimers of cyclic heptapeptides conjugated to one or more monosaccharide or oligosaccharide moieties. In particular, compounds can be used in the treatment of bacterial infections caused by Gram-negative bacteria.

  用于治疗细菌感染的组合物和方法包括含有环七肽二聚体与一个或多个单糖或寡糖基团结合的化合物。特别是，这些化合物可用于治疗由革兰氏阴性细菌引起的细菌感染。
• Phosphonamidate compounds
  申请人：E. R. Squibb & Sons, Inc.

  公开号：US04432972A1

  公开（公告）日：1984-02-21

  Phosphonamidates of the formula ##STR1## wherein X is an amino acid or ester. These compounds possess angiotensin converting enzyme inhibition activity and enkephalinase inhibition activity. Thus they are useful as hypotensive and analgesic agents.

  式中X为氨基酸或酯。这些化合物具有抑制血管紧张素转化酶和脑啡肽酶的活性。因此它们可用作降压和镇痛剂。