3-叔丁氧羰基氨基-2-苯基-丙酸 | 67098-56-0

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 3-叔丁氧羰基氨基-2-苯基-丙酸
• 中文别名: 3-(BOC-氨基)-2-苯基丙酸；叔丁氧羰-3-氨基-2-苯基丙酸
• 英文名称: 3-((tert-butoxycarbonyl)amino)-2-phenylpropanoic acid
• 英文别名: 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoic acid
• CAS: 67098-56-0
• 化学式: C₁₄H₁₉NO₄
• mdl: MFCD03003692
• 分子量: 265.309
• InChiKey: PZRXRMWHLUUHFB-UHFFFAOYSA-N

物化性质

• 沸点：
  425.4±38.0 °C(Predicted)
• 密度：
  1.158±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  19
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.428
• 拓扑面积：
  75.6
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 海关编码：
  2924299090
• 危险性防范说明：
  P261,P301+P312,P302+P352,P304+P340,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  2-8°C，保持干燥环境。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-tert-Butoxycarbonylamino-2-phenyl-propionic acid
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H319: Causes serious eye irritation
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing

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Section 3. Composition/information on ingredients.
Ingredient name: 3-tert-Butoxycarbonylamino-2-phenyl-propionic acid
CAS number: 67098-56-0

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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.
Storage: Store in closed vessels.

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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
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C14H19NO4
Molecular weight: 265.3

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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：

  3-叔丁氧羰基氨基-2-苯基-丙酸 在 N,N'-羰基二咪唑 、 一水合肼 作用下， 以 四氢呋喃 为溶剂， 反应 19.5h， 生成 tert-butyl (3-hydrazinyl-3-oxo-2-phenylpropyl)carbamate
  参考文献：
  名称：

  [EN] FUSED [1,2,4]THIADIAZINE DERIVATIVES WHICH ACT AS KAT INHIBITORS OF THE MYST FAMILY
  [FR] DÉRIVÉS DE [1,2,4]THIADIAZINE FUSIONNÉS AGISSANT EN TANT QU'INHIBITEURS DE KAT DE LA FAMILLE DES MYST

  摘要：

  一种化合物的化学式（I）：抑制MYST家族中一个或多个KATs的活性，即TIP60、KAT6B、MOZ、HBO1和MOF。

  公开号：

  WO2019043139A1
• 作为产物：
  描述：

  (3-oxo-2-phenylpropyl)carbamic acid tert-butyl ester 在 间氯过氧苯甲酸 作用下， 以 四氢呋喃 为溶剂， 反应 24.0h， 生成 3-叔丁氧羰基氨基-2-苯基-丙酸
  参考文献：
  名称：

  铜催化的带有N，O-缩醛的CC双键和三键的硼烷基氨基甲基化

  摘要：

  已公开了具有N，O-乙缩醛和双（频哪醇）二硼烷的多个碳-碳键的铜催化的硼氨基甲基甲基化，可提供有效且便捷的γ-氨基硼酸盐通道。该产品包含有价值的胺和硼酸酯，可以进一步精制，并具有通用的合成用途。

  DOI：

  10.1039/d1cc00093d

文献信息

• [EN] KINASE INHIBITORS AND METHOD OF TREATING CANCER WITH SAME<br/>[FR] INHIBITEURS DE KINASES ET PROCÉDÉ DE TRAITEMENT DU CANCER UTILISANT CEUX-CI
  申请人：UNIV HEALTH NETWORK

  公开号：WO2011123937A1

  公开（公告）日：2011-10-13

  The present teachings provide a compound represented by Strutural Formula (I): or a pharmaceutically acceptable salt thereof. Also described are a pharmaceutical composition and method of use thereof.

  本教学提供了一种由结构式(I)表示的化合物，或其药用可接受的盐。还描述了一种药物组合物及其使用方法。
• [EN] LIPID-SUBSTITUTED AMINO 1,2-AND 1,3-DIOL COMPOUNDS AS MODULATORS OF TLR2 DIMERIZATION<br/>[FR] COMPOSÉS AMINO 1,2-ET 1,3-DIOL SUBSTITUÉS PAR DES LIPIDES EN TANT QUE MODULATEURS DE LA DIMÉRISATION DE TLR2
  申请人：NEUROPORE THERAPIES INC

  公开号：WO2018026866A1

  公开（公告）日：2018-02-08

  The present invention relates to lipid-substituted amino 1,2- and 1,3-diol compounds, pharmaceutical compositions comprising such compounds, and use of such compounds in methods of treatment or in medicaments for treatment of inflammatory diseases and certain neurological disorders that are related to inflammatory signaling processes, including but not limited to misfolded proteins.

  本发明涉及脂质取代的氨基1,2-和1,3-二醇化合物，包括含有此类化合物的药物组合物，以及此类化合物在治疗方法或治疗炎症性疾病和某些与炎症信号传导过程相关的神经系统疾病中的用途，包括但不限于错误折叠蛋白。
• HETEROAROMATIC MONOAMIDES AS OREXININ RECEPTOR ANTAGONISTS
  申请人：Knust Henner

  公开号：US20090312314A1

  公开（公告）日：2009-12-17

  The present invention is concerned with novel sulfonamides of formula wherein R 1 , R 2 , R 3 , R 4 , R 5 , Ar, Ar 1 , Ar 2 , n, o and p are as described in the description and claims. The compounds are orexin receptor antagonists that may be useful in the treatment of disorders, in which orexin pathways are involved.

  本发明涉及一种新型的磺胺类化合物，其化学式如下： 其中R1、R2、R3、R4、R5、Ar、Ar1、Ar2、n、o和p如描述和声明中所述。这些化合物是俄雷欣受体拮抗剂，可能在涉及俄雷欣途径的疾病治疗中有用。
• Synthesis of 4-oxotetrahydropyrimidine-1(2H)-carboxamides derivatives as capsid assembly modulators of hepatitis B virus
  作者：Nicky Hwang、Haiqun Ban、Junjun Chen、Julia Ma、Hui Liu、Patrick Lam、John Kulp、Stephan Menne、Jinhong Chang、Ju-Tao Guo、Yanming Du

  DOI：10.1007/s00044-020-02677-3

  日期：2021.2

  at position 5 of 4-oxotetrahydropyrimidine. The mechanism study indicates that compound 27 (58031) is a type II core protein allosteric modulator (CpAMs), which induces core protein dimers to assemble empty capsids with fast electrophoresis mobility in native agarose gel. These compounds may thus serve as leads for future developments of novel antivirals against HBV.

  我们在此报告从 4-氧代四氢嘧啶衍生的苯基脲的合成和评价，作为乙型肝炎病毒 (HBV) 的新型衣壳组装调节剂。在这些衍生物中，化合物27 ( 58031 ) 和几种类似物显示出亚微摩尔 EC 50抗 HBV 活性和低细胞毒性 (>50 μM)。构效关系研究揭示了对 4-氧代四氢嘧啶 5 位上的另一个基团的耐受性。机理研究表明化合物27 ( 58031) 是一种 II 型核心蛋白变构调节剂 (CpAM)，可诱导核心蛋白二聚体在天然琼脂糖凝胶中以快速电泳迁移率组装空衣壳。因此，这些化合物可以作为未来开发针对 HBV 的新型抗病毒药物的线索。
• [EN] SERINE/THREONINE KINASE INHIBITORS<br/>[FR] INHIBITEURS DE SÉRINE/THRÉONINE KINASE
  申请人：GENENTECH INC

  公开号：WO2015085007A1

  公开（公告）日：2015-06-11

  Compounds having the formula I wherein R1, X1, X2, X3 and X4 as defined herein are inhibitors of ERK kinase. Also disclosed are compositions and methods for treating hyperproliferative disorders.

  具有公式I的化合物，在此处定义的R1、X1、X2、X3和X4为ERK激酶的抑制剂。还公开了用于治疗过度增殖性疾病的组合物和方法。