81196-09-0 (Boc-4-氨基苯乙酸,2-(4-((Tert-Butoxycarbonyl)amino)phenyl)acetic acid)

快速询单

结构式：

Boc-4-氨基苯乙酸MOL文件

CAS号：

81196-09-0

中文名称：

Boc-4-氨基苯乙酸

英文名称：

2-(4-((Tert-Butoxycarbonyl)amino)phenyl)acetic acid

分子式：

C₁₃H₁₇NO₄

分子量：

251.278383970261

Boc-4-氨基苯乙酸(81196-09-0)名称与标识符

名称

中文别名：

Boc-(4-氨基苯基)乙酸;4-(Boc-氨基)苯乙酸;BOC-(4-氨基苯基)醋酸;Boc-4-氨基苯乙酸;4-(叔丁氧羰基氨基)苯乙酸;

英文别名：

2-(4-((tert-Butoxycarbonyl)amino)phenyl)acetic acid;2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid;4-[[(1,1-dimethylethoxy)carbonyl]amino]Benzeneacetic acid;BOC-(4-AMINOPHENYL)ACETIC ACID;Boc-4-aminophenylacetic acid;(4-tert-butoxycarbonylaminophenyl)acetic acid;2-(4-(tert-butoxycarbonylamino)phenyl)acetic acid;4-(Boc-amino)phenylacetic acid;4-(N-tert-butoxycarbonylamino)phenylacetic acid;4-(t-butoxycarbonylamino)-benzeneacetic acid;4-(t-butyloxycarbonylamino)phenylacetic acid;4-tert-Butoxycarbonylaminophenylacetic acid;{4-[(tert-butoxycarbonyl)amino]phenyl}acetic acid;2-(4-{[(tert-butoxy)carbonyl]amino}phenyl)acetic acid;Benzeneacetic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-;2-{4-[(tert-butoxy)carbonylamino]phenyl}acetic acid;2-{4-[(tert-butoxycarbonyl)amino]phenyl}acetic acid;Boc-Aph(4)-OH;Oprea1_154233;4-[[(1,1-Dimethylethoxy)carbonyl]amino]benzeneacetic acid (ACI);2-[4-[(tert-Butoxycarbonyl)amino]phenyl]acetic acid;4-(tert-Butoxycarbonylamino)benzeneacetic acid;N-Boc-4-aminophenylacetic acid;BCP26979;4-(tertbutoxycarbonylamino)phenylacetic acid;CS-W020615;DTXSID20385008;SY020503;SCHEMBL977842;EN300-29924;AB6475;MFCD00099367;Z235361247;4-(TERT-BUTYLOXYCARBONYLAMINO) PHENYLACETIC ACID;Boc-4-APAc-OH;81196-09-0;DB-056500;ZXYKUPPWJMOKGE-UHFFFAOYSA-N;4-t-butoxycarbonylaminophenylacetic acid;AKOS000169793;4-t-butoxycar-bonylamino-phenylacetic acid;TS-00792;(4-tert-butoxycarbonylamino-phenyl)-acetic acid;

标识符

MDL：

MFCD00099367

InChIKey：

ZXYKUPPWJMOKGE-UHFFFAOYSA-N

Inchi：

1S/C13H17NO4/c1-13(2,3)18-12(17)14-10-6-4-9(5-7-10)8-11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16)

SMILES：

O=C(NC1C=CC(CC(O)=O)=CC=1)OC(C)(C)C

Boc-4-氨基苯乙酸(81196-09-0)物化性质

实验特性

LogP : 2.73370
PSA : 75.63000
折射率 : 1.559
沸点 : 417.6℃ at 760 mmHg
熔点 : No data available
蒸气压 : No data available
闪点 : 206.3 °C
溶解度 : Very 微溶 (0.53 g/L) (25 ºC),
颜色与性状 : No data avaiable
密度 : 1.220±0.06 g/cm3 (20 ºC 760 Torr),

计算特性

精确分子量 : 251.11600
氢键供体数量 : 2
氢键受体数量 : 4
可旋转化学键数量 : 5
同位素质量 : 251.116
重原子数量 : 18
复杂度 : 301
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） : 1.9
拓扑分子极性表面积 : 75.6

Boc-4-氨基苯乙酸(81196-09-0)安全信息

安全说明： H303+H313+H333
危害声明：H303+H313+H333
警示性声明：P264+P280+P305+P351+P338+P337+P313
储存条件：储存于0-5°C
信号词： warning
HazardClass： IRRITANT

Boc-4-氨基苯乙酸(81196-09-0)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%

Boc-4-氨基苯乙酸(81196-09-0)推荐厂家更多厂家(20)

公司名称	手机号/电话	联系人	QQ	询单
上海源叶生物科技有限公司	15026964105 15026964105	汤思磊	2881489226	询单
山东德信精细化工有限公司	15553333686	张文杰	643971	询单
山东德信精细化工有限公司	15553333686	张文杰	643971	询单
深圳市瑞吉特生物科技有限公司	15813841136 0755-89459231	钦先生	1029374309	询单
上海腾准生物科技有限公司	19821570922 021-34053661	张经理	3003871136	询单
南通众合化工新材料有限公司	18762756250 0513-55074056	胡经理	2369399482	询单
铼博（上海）生化科技有限公司	13311756052 021-60536361 13311756052 13311756131	张经理	2851717387	询单
上海一基实业有限公司	13311756052 021-60526763 13311756052 13311756131	胡经理	2355265332	询单
上海绩祥生物科技有限公司	13093077543	陆经理	3985448220	询单
上海瀚思化工有限公司	18939883912 021-34536277	顾经理	3003949364	询单

Boc-4-氨基苯乙酸(81196-09-0)合成路线

合成路线：1 步

24424-99-5

1197-55-3

_94%

81196-09-0

反应条件：

1.1 Reagents: Sodium carbonate Solvents: 1,4-Dioxane , Water ; 0 °C; 4 h, rt
1.2 Reagents: Potassium sulfate Solvents: Water ; pH 4, cooled

参考文献：

Pharmacomodulation of the antimalarial plasmodione: synthesis of biaryl- and N-arylalkylamine analogues, antimalarial activities and physicochemical properties

Urgin, Karene; et al, Molecules, 2017, 22(1), 161/1-161/32

合成路线：1 步

24424-99-5

1197-55-3

_91%

81196-09-0

反应条件：

1.1 Reagents: Sodium hydroxide Solvents: 1,4-Dioxane , Water ; 24 h, 20 °C
1.2 Reagents: Hydrochloric acid Solvents: Water ; neutralized

参考文献：

Hypoxia-Activated Prodrugs of PERK Inhibitors

Liew, Lydia P. ; et al, Chemistry - An Asian Journal, 2019, 14(8), 1238-1248

合成路线：1 步

104060-23-3

81196-09-0

695171-91-6

反应条件：

1.1 Reagents: Sodium bicarbonate , Potassium bromide Catalysts: Tempo Solvents: Toluene , Ethyl acetate , Water ; 10 min, 0 °C
1.2 Reagents: Sodium hypochlorite ; 0 °C; 5 min, 0 °C; 10 min, rt
1.3 Reagents: Sodium thiosulfate Solvents: Water ; rt

参考文献：

Improved Synthesis of the Selected Serine Protease uPA Inhibitor UAMC-00050, a Lead Compound for the Treatment of Dry Eye Disease

Ceradini, Davide ; et al, Organic Process Research & Development, 2022, 26(10), 2937-2946

合成路线：2 步

反应条件：

1.1 Solvents: Ethyl acetate ; 16 h, 20 - 25 °C
2.1 Reagents: Sodium bicarbonate , Potassium bromide Catalysts: Tempo Solvents: Toluene , Ethyl acetate , Water ; 10 min, 0 °C
2.2 Reagents: Sodium hypochlorite ; 0 °C; 5 min, 0 °C; 10 min, rt
2.3 Reagents: Sodium thiosulfate Solvents: Water ; rt

参考文献：

Improved Synthesis of the Selected Serine Protease uPA Inhibitor UAMC-00050, a Lead Compound for the Treatment of Dry Eye Disease

Ceradini, Davide ; et al, Organic Process Research & Development, 2022, 26(10), 2937-2946

Boc-4-氨基苯乙酸(81196-09-0)上下游

N-Boc-2-(4-氨基苯基)乙醇苯甘氨酸 BOC-酸酐 2-(叔-丁氧基碳酰胺)-2-苯乙腈

Boc-4-氨基苯乙酸(81196-09-0) MSDS

基础信息

Material Safety Data Sheet

Section 1. Identi?cation of the substance
Product Name: Boc-(4-aminophenyl)acetic acid
Synonyms:

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

Section 3. Composition/information on ingredients.
Ingredient name: Boc-(4-aminophenyl)acetic acid
CAS number: 81196-09-0

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, 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 speci?ed
    Boiling point:        No data
    No data
    Melting point:
    Flash point:        No data
    Density:        No data
    Molecular formula:        C13H17NO4
    Molecular weight:        251.3

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
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