(2-氨基-2-苯基乙基)-氨基甲酸叔丁酯 | 174885-99-5

• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: (2-氨基-2-苯基乙基)-氨基甲酸叔丁酯
• 英文名称: tert-butyl (2-amino-2-phenylethyl)carbamate
• 英文别名: (±)-tert-butyl (2-amino-2-phenylethyl)carbamate；(2-Amino-2-phenyl-ethyl)-carbamic acid tert-butyl ester；tert-butyl N-(2-amino-2-phenylethyl)carbamate
• CAS: 174885-99-5
• 化学式: C₁₃H₂₀N₂O₂
• 分子量: 236.314
• InChiKey: CLUUDOMFHPDBIR-UHFFFAOYSA-N

物化性质

• 沸点：
  375.2±35.0 °C(Predicted)
• 密度：
  1.066±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  17
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  64.4
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 海关编码：
  2924299090

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: (2-Amino-2-phenylethyl)carbamic acid tert-butyl ester
Synonyms:

---

Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

---

Section 3. Composition/information on ingredients.
Ingredient name: (2-Amino-2-phenylethyl)carbamic acid tert-butyl ester
CAS number: 174885-99-5

---

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.

---

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.

---

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.

---

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, refrigerated.
Storage:

---

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.

---

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: C13H20N2O2
Molecular weight: 236.3

---

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.

---

Section 11. Toxicological information
No data.

---

Section 12. Ecological information
No data.

---

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.

---

Section 14. Transportation information
Non-harzardous for air and ground transportation.

---

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.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  (2-氨基-2-苯基乙基)-氨基甲酸叔丁酯 在 盐酸 、 Oxone 、 三乙胺 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 甲醇 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 2.08h， 生成 N-(5-(2-amino-1-phenylethylcarbamoyl)-2-chlorophenyl)-2-(3-(4-methylpiperazin-1-yl)propylamino)-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide
  参考文献：
  名称：

  PYRIDO PYRIMIDINES

  摘要：

  具有该公式的化合物以及它们的药用可接受盐被描述，以及包含所述化合物及其药用可接受盐的药物组合物，以及所述化合物和药物组合物用于治疗、控制或改善增生性疾病，包括癌症、唐氏综合症或早发性阿尔茨海默病的使用。

  公开号：

  US20120184542A1
• 作为产物：
  描述：

  (2-氧代-2-苯乙基)-氨基甲酸叔丁酯 在 吡啶 、 palladium 10% on activated carbon 、 盐酸羟胺 、 氢气 作用下， 以 甲醇 、 乙醇 为溶剂， 反应 8.0h， 生成 (2-氨基-2-苯基乙基)-氨基甲酸叔丁酯
  参考文献：
  名称：

  Hit-to-lead evaluation of a novel class of sphingosine 1-phosphate lyase inhibitors

  摘要：

  Inhibition of sphingosine-1-phosphate lyase has recently been proposed as a potential treatment option for inflammatory disorders such as multiple sclerosis, rheumatoid arthritis, and inflammatory bowel disease. In this report we describe our hit-to-lead evaluation of the isoxazolecarboxamide 6, a high-throughput screening hit (in vitro IC50 = 1.0 mu M, cell IC50 = 1.8 mu M), as a novel S1P lyase inhibitor. We were able to establish basic structure-activity relationships around 6 and succeeded in obtaining X-ray structural information which enabled structure-based design. With the discovery of 28, enzyme activity was quickly improved to IC50 = 120 nM and cell potency to IC50 = 230 nM. The main liability in the established isoxazolecarboxamide hit series was determined to be metabolic stability. In particular we identified that future lead-optimization efforts to overcome this problem should focus on blocking the N-dealkylation on the secondary amine. (C) 2016 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2016.03.043

文献信息

• Amino-substituted imidazo[1,2-a]pyridinecarboxamides and their use
  申请人：BAYER PHARMA AKTIENGESELLSCHAFT

  公开号：US20140128372A1

  公开（公告）日：2014-05-08

  The present application relates to novel substituted imidazo[1,2-a]pyridine-3-carboxamides, to processes for their preparation, to their use alone or in combinations for the treatment and/or prophylaxis of diseases and to their use for preparing medicaments for the treatment and/or prophylaxis of diseases, in particular for the treatment and/or prophylaxis of cardiovascular disorders.

  本申请涉及新型取代咪唑[1,2-a]吡啶-3-羧酰胺，其制备方法，单独或组合使用以治疗和/或预防疾病，以及用于制备治疗和/或预防疾病的药物，特别是用于治疗和/或预防心血管疾病。
• Novel applications of convertible isonitriles for the synthesis of mono and bicyclic γ-lactams via a UDC strategy
  作者：Christopher Hulme、Liang Ma、Marie-Pierre Cherrier、Joseph J Romano、George Morton、Celine Duquenne、Joseph Salvino、Richard Labaudiniere

  DOI：10.1016/s0040-4039(00)00052-6

  日期：2000.3

  application of the so-called convertible isonitriles for the solution/solid phase generation of γ-lactam analogues. Use of tethered N-BOC aldehydes in the Ugi multi-component reaction (MCR), followed by BOC removal and base treatment (a ‘3-step, 1-pot procedure’) affords γ-lactams in good yield. The UDC (Ugi/De-BOC/Cyclize) strategy, coupled with a convertible isonitrile, is now feasible from all three

  该通信揭示了所谓的可转换异腈在γ-内酰胺类似物的溶液/固相生成中的新应用。在Ugi多组分反应（MCR）中使用拴系的N -BOC醛，然后进行BOC去除和碱处理（“ 3步1锅法”）可得到高收率的γ-内酰胺。UDC（Ugi / De-BOC /环化）策略与可转换的异腈结合，现在可以在Ugi产品的所有三个取代位点使用。还揭示了一种概念上新颖的方法，该方法将双功能前体与缩合后修饰相结合以产生稠合的内酰胺-酮哌嗪。
• CARBOXYLIC ACID ARYL AMIDES
  申请人：Dominique Romyr

  公开号：US20120184548A1

  公开（公告）日：2012-07-19

  Compounds of formula and pharmaceutically acceptable salts thereof are described, as well as the pharmaceutical compositions containing said compounds and their pharmaceutically acceptable salts, and the use of said compounds and pharmaceutical compositions for the treatment, control or amelioration of proliferative diseases, including cancer.

  描述了公式化合物及其药用盐，以及含有该化合物及其药用盐的药物组合物，以及该化合物和药物组合物用于治疗、控制或改善增生性疾病，包括癌症。
• SS-AMINO ACID DERIVATIVE, KINASE INHIBITOR AND PHARMACEUTICAL COMPOSITION CONTAINING THE SAME, AND USE OF THE SAME
  申请人：Industrial Technology Research Institute

  公开号：EP3845276A1

  公开（公告）日：2021-07-07

  A compound represented by Formula (I), a pharmaceutically acceptable salt or ester, hydrate, solvate or crystalline form thereof is provided: The compound represented by Formula (I) is a β-amino acid derivative, and in Formula (I): X is a single bond or O; Y is NH or C=O; Z is C=O, C=S, NH, W is C or N; A is a single bond, O, OH, OCH2, a heterocycle or N3; R1 is H or F; R2 is H, F, OH, CF3, CH2OH, CHO or ; R3 is H; n is 0 or 1; and m is 0 or 1.

  提供由Formula（I）表示的化合物，其为药用盐或酯，水合物，溶剂合物或结晶形式：Formula（I）表示的化合物为β-氨基酸衍生物，在Formula（I）中：X为单键或O；Y为NH或C=O；Z为C=O，C=S，NH，W为C或N；A为单键，O，OH，OCH2，杂环或N3；R1为H或F；R2为H，F，OH，CF3，CH2OH，CHO或；R3为H；n为0或1；m为0或1。
• ISOINDOLINONE AND PYRROLOPYRIDINONE DERIVATIVES AS AKT INHIBITORS
  申请人：Incyte Corporation

  公开号：US20130096144A1

  公开（公告）日：2013-04-18

  The present invention provides isoindolinone and pyrrolopyridinone derivatives, as well as their compositions and methods of use, that inhibit the activity of the serine/threonine kinase, Akt, and are useful in the treatment of diseases related to the activity of Akt including, for example, cancer and other diseases.

  本发明提供了异吲哚酮和吡咯吡啶酮衍生物，以及它们的组合物和使用方法，这些衍生物抑制丝氨酸/苏氨酸激酶Akt的活性，对于治疗与Akt活性相关的疾病，例如癌症和其他疾病，具有益处。