94838-59-2 ([2-(4-氨基苯基)乙基]丙二酸叔丁酯,N-Boc-4-aminophenethylamine)

CAS号:
94838-59-2
中文名称:
[2-(4-氨基苯基)乙基]丙二酸叔丁酯
英文名称:
N-Boc-4-aminophenethylamine
分子式:
C13H20N2O2
分子量:
236.310103416443

[2-(4-氨基苯基)乙基]丙二酸叔丁酯(94838-59-2)名称与标识符

名称

中文别名:
4-[2-(Boc-氨基)乙基]苯胺;[2-(4-氨基苯基)乙基]氨基甲酸叔丁酯;[2-(4-氨基苯基)乙基]丙二酸叔丁酯;
英文别名:
tert-Butyl 4-aminophenethylcarbamate;[2-(4-AMINOPHENYL)ETHYL]CARBAMIC ACID TERT-BUTYL ESTER;Carbamic acid,N-[2-(4-aminophenyl)ethyl]-, 1,1-dimethylethyl ester;tert-butyl N-[2-(4-aminophenyl)ethyl]carbamate;Tert-Butyl-2-(4-Aminophenyl)Ethylcarbamate;4-[2-(BOC-AMINO)ETHYL]ANILINE;[2-(4-Amino-phenyl)-ethyl]-carbamic acid tert-butyl ester;C13H20N2O2;tert-butyl (4-aminophenethyl)carbamate;tert-butyl [2-(4-aminophenyl)ethyl]carbamate;Carbamic acid, N-[2-(4-aminophenyl)ethyl]-, 1,1-dimethylethyl ester;Tert-butyl 2-(4-aminophenyl)ethylcarbamate hydrochloride;Carbamic acid, [2-(4-aminophenyl)ethyl]-, 1,1-dimethylethyl ester (9CI);N-Boc-4-aminophenethylamine;N-tert-Butoxycarbonyl-2-(4-aminophenyl)ethylamine;N-tert-Butoxycarbonyl-4-aminophenethylamine;tert-Butyl (2-(4-Aminophenyl)ethyl)carbamate;BBL103231;tert-butyl4-aminophenethylcarbamate;NSC669666;t-butyl 2-(4-aminophenyl)ethylcarbamate;NS-03200;CS-W003234;tert-butyl 2-(4-aminophenyl)ethylcarbamate;Carbamic acid, [2-(4-aminophenyl)ethyl]-, 1,1-dimethylethyl ester (9CI); N-tert-Butoxycarbonyl-2-(4-aminophenyl)ethylamine; N-tert-Butoxycarbonyl-4-aminophenethylamine; [2-(4-Aminophenyl)ethyl]carbamic acid tert-butyl ester; tert-Butyl (2-(4-Aminophenyl)ethyl)carbamate; tert-Butyl 4-aminophenethylcarbamate;[2-(4-Amino-phenyl)-ethyl]-carbamic acid tert-butyl ester, AldrichCPR;2-(4-Aminophenyl)ethyl carbamic acid tert-butyl ester;2-(4-Aminophenyl)ethylcarbamic acid 1,1-dimethylethyl ester;AB22067;DS-018492;94838-59-2;[2-(4-Amino-phenyl)-ethyl]carbamicacid tert-butyl ester;AC-29368;DB-058194;SCHEMBL448114;AKOS010469462;N-tertbutoxycarbonyl-2-(4-aminophenyl)ethylamine;n-[2-(4-aminophenyl)ethyl](tert-butoxy)carboxamide;NCI60_024327;[2-(4-amino-phenyl)-ethyl]-carbamicacid tert-butyl ester;[(4-Aminophenyl)ethyl]carbamic acid tert-butyl ester;STL557041;CHEMBL2008649;DTXSID20327605;SY021926;EN300-1228926;4-(2-(t-butoxycarbonyl)aminoethyl) aniline;tert-butyl[2-(4-aminophenyl)ethyl]carbamate;MFCD05663961;HOPALBZGTWDOTL-UHFFFAOYSA-N;4-(N-Boc-2-aminoethyl)aniline;

标识符

MDL:
MFCD05663961
InChIKey:
HOPALBZGTWDOTL-UHFFFAOYSA-N
Inchi:
1S/C13H20N2O2/c1-13(2,3)17-12(16)15-9-8-10-4-6-11(14)7-5-10/h4-7H,8-9,14H2,1-3H3,(H,15,16)
SMILES:
O=C(NCCC1C=CC(N)=CC=1)OC(C)(C)C

[2-(4-氨基苯基)乙基]丙二酸叔丁酯(94838-59-2)物化性质

实验特性

  • LogP : 3.30810
  • PSA : 64.35000
  • 水溶性 : Slightly soluble in water.
  • 溶解度 : Very 微溶 (0.57 g/L) (25 ºC),
  • 密度 : 1.077±0.06 g/cm3 (20 ºC 760 Torr),

计算特性

  • 精确分子量 : 236.15200
  • 氢键供体数量 : 2
  • 氢键受体数量 : 3
  • 可旋转化学键数量 : 5
  • 同位素质量 : 236.152477885g/mol
  • 重原子数量 : 17
  • 复杂度 : 240
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 2.2
  • 拓扑分子极性表面积 : 64.4

[2-(4-氨基苯基)乙基]丙二酸叔丁酯(94838-59-2)安全信息

[2-(4-氨基苯基)乙基]丙二酸叔丁酯(94838-59-2)海关数据

海关编码:
2924299090
海关数据:

中国海关编码:

2924299090

概述:

2924299090. 其他环酰胺(包括环氨基甲酸酯)(包括其衍生物以及他们的盐). 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:30.0%

申报要素:

品名, 成分含量, 用途, 包装

Summary:

2924299090. other cyclic amides (including cyclic carbamates) and their derivatives; salts thereof. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

[2-(4-氨基苯基)乙基]丙二酸叔丁酯(94838-59-2)推荐厂家 更多厂家(25)

[2-(4-氨基苯基)乙基]丙二酸叔丁酯(94838-59-2)合成路线

合成路线:1 步
反应条件:
参考文献:
Interleukin 8 receptor antagonist benzamide compounds, their preparation, and their therapeutic use
, World Intellectual Property Organization, , ,
合成路线:1 步
反应条件:
参考文献:
Thiamine hydrochloride as a recyclable organocatalyst for the efficient and chemoselective N-tert-butyloxycarbonylation of amines
Ingale, Ajit P. ; Garad, Dnyaneshwar N. ; Ukale, Dattatraya ; Thorat, Nitin M. ; Shinde, Sandeep V., Synthetic Communications, 2021, 51(24), 3791-3804
合成路线:1 步
反应条件:
参考文献:
Methods and compositions for targeted protein degradation
, World Intellectual Property Organization, , ,
合成路线:1 步
反应条件:
参考文献:
Pesticidal compositions and methods
, World Intellectual Property Organization, , ,
合成路线:1 步
反应条件:
参考文献:
Structure-activity relationships of substituted 1H-indole-2-carboxamides as CB1 receptor allosteric modulators
Nguyen, Thuy; German, Nadezhda; Decker, Ann M.; Li, Jun-Xu; Wiley, Jenny L.; et al, Bioorganic & Medicinal Chemistry, 2015, 23(9), 2195-2203
合成路线:1 步
反应条件:
参考文献:
Controlling epithelial sodium channels with light using photoswitchable amilorides
Schoenberger, Matthias; Althaus, Mike; Fronius, Martin; Clauss, Wolfgang; Trauner, Dirk, Nature Chemistry, 2014, 6(8), 712-719
合成路线:1 步
反应条件:
参考文献:
Preparation of nitroarginine derivatives as selective neuronal nitric oxide synthase inhibitors
, United States, , ,
合成路线:1 步
反应条件:
参考文献:
Preparation of imidazolylphenylethylaminocarbonylbenzenesulfonamides and related compounds as antiinflammatory and analgesic agents.
, World Intellectual Property Organization, , ,
合成路线:1 步
反应条件:
参考文献:
Preparation of peptidomimetic compounds as selective neuronal nitric oxide synthase inhibitors
, World Intellectual Property Organization, , ,
合成路线:1 步
反应条件:
参考文献:
NBS and Br3CCOCBr3 as highly efficient catalysts for the chemoselective N-tert-butyloxycarbonylation of amines
Chantarasriwong, Oraphin ; Jiangchareon, Banphot; Putra, Christian Kurnia; Suwankrua, Winai; Chavasiri, Warinthorn, Tetrahedron Letters, 2016, 57(43), 4807-4811
合成路线:1 步
反应条件:
参考文献:
Natural lignin nanoparticles: a promising nano-crosslinker for constructing fluorescent photoswitchable supramolecular hydrogels
Gu, Lianghong; Liu, Xue; Dong, Shumin; Chen, Zhijun; Han, Rui; et al, Polymer Chemistry, 2020, 11(11), 1871-1876
合成路线:1 步
反应条件:
参考文献:
Indole-2-carboxamides as Allosteric Modulators of the Cannabinoid CB1 Receptor
Piscitelli, Francesco; Ligresti, Alessia; La Regina, Giuseppe; Coluccia, Antonio; Morera, Ludovica; et al, Journal of Medicinal Chemistry, 2012, 55(11), 5627-5631
合成路线:1 步
反应条件:
参考文献:
Preparation of novel multi-binding phenolic compounds as β2-adrenergic receptor agonists
, United States, , ,
合成路线:1 步
反应条件:
参考文献:
Preparation of novel multibinding phenolic compounds as β2-adrenergic receptor agonists
, World Intellectual Property Organization, , ,
合成路线:1 步
反应条件:
参考文献:
Novel bis-amide containing compounds exhibiting antifungal activity and their method of use and preparation
, World Intellectual Property Organization, , ,
合成路线:1 步
反应条件:
参考文献:
Preparation of sulfonylaminomethyl five-membered heterocyclic carboxamide derivatives as bradykinin B1 antagonists and their preparation, pharmaceutical compositions and use in the treatment of inflammatory-related disorders
, World Intellectual Property Organization, , ,
合成路线:1 步
反应条件:
参考文献:
4-Aminopiperidine ureas as potent selective agonists of the human β3-Adrenergic receptor
Ashwell, Mark A.; Solvibile, William R.; Han, Stella; Largis, Elwood; Mulvey, Ruth; et al, Bioorganic & Medicinal Chemistry Letters, 2001, 11(24), 3123-3127
合成路线:1 步
反应条件:
参考文献:
Optical Control of TRPV1 Channels
Stein, Marco; Breit, Andreas; Fehrentz, Timm; Gudermann, Thomas; Trauner, Dirk, Angewandte Chemie, 2013, 52(37), 9845-9848

[2-(4-氨基苯基)乙基]丙二酸叔丁酯(94838-59-2) MSDS

基础信息

  Material Safety Data Sheet

Section 1. Identi?cation of the substance
    Product Name:      [2-(4-Amino-phenyl)-ethyl]-carbamic acid tert-butyl ester    
    Synonyms:

Section 2. Hazards identi?cation
    Harmful by inhalation, in contact with skin, and if swallowed.

Section 3. Composition/information on ingredients.
    Ingredient name:        [2-(4-Amino-phenyl)-ethyl]-carbamic acid tert-butyl ester    
    CAS number:        94838-59-2    

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    
    ?ushing of the eyes by separating the eyelids with ?ngers. 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 ?ghting measures
    In the event of a ?re 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 quali?ed    
    in the handling and use of potentially hazardous chemicals, who should take into account the ?re,
    health and chemical hazard data given on this sheet.
    Store in closed vessels.
    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 speci?ed    
    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, ?ames 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
    UN Number:        UN2811 Class: 6.1 Packing group: III    
    Proper shipping name: TOXIC SOLIDS, ORGANIC, N.O.S. ([2-(4-Amino-phenyl)-ethyl]-carbamic acid tert-butyl ester)

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