957127-83-2 (N-Boc-1H-吲哚-6-羧酸甲酯,methyl 1-(2,2-dimethylpropanoyl)indole-6-carboxylate)

快速询单

结构式：

N-Boc-1H-吲哚-6-羧酸甲酯MOL文件

CAS号：

957127-83-2

中文名称：

N-Boc-1H-吲哚-6-羧酸甲酯

英文名称：

methyl 1-(2,2-dimethylpropanoyl)indole-6-carboxylate

分子式：

C₁₅H₁₇NO₃

分子量：

259.300384283066

N-Boc-1H-吲哚-6-羧酸甲酯(957127-83-2)名称与标识符

名称

中文别名：

N-Boc-1H-吲哚-6-羧酸甲酯;

英文别名：

1-tert-Butyl 6-methyl 1H-indole-1,6-dicarboxylate;1H-Indole-6-carboxylicacid, 1-(2,2-dimethyl-1-oxopropyl)-, methyl ester;1-O-tert-butyl 6-O-methyl indole-1,6-dicarboxylate;N-Boc-1H-indole-6-carboxylic acid methyl ester;Methyl 1-(2,2-dimethyl-1-oxopropyl)-1H-indole-6-carboxylate (ACI);methyl 1-(2,2-dimethylpropanoyl)indole-6-carboxylate;1-tert-Butyl6-methylindoline-1,6-dicarboxylate;MFCD11109853;SCHEMBL1623467;CS-0060912;IYYAAIGPQOLNLY-UHFFFAOYSA-N;1-tert-Butyl-6-methyl 1H-indole-1,6-dicarboxylate;1-[(1,1-dimethylethoxy)carbonyl]-1H-indole-6-carboxylic acid methyl ester;DA-29057;1H-Indole-6-carboxylicacid,1-(2,2-dimethyl-1-oxopropyl)-,methyl ester;1H-Indole-1,6-dicarboxylic acid, 1-(1,1-dimethylethyl) 6-methyl ester;354587-63-6;DTXSID30609944;indole-1,6-dicarboxylic acid 1-tert-butyl ester 6-methyl ester;DS-0445;957127-83-2;1-tert-butyl 6-methyl indole-1,6-dicarboxylate;J-523491;AKOS015851401;

标识符

MDL：

MFCD11109853

InChIKey：

BZVAKKQSYNWVTD-UHFFFAOYSA-N

Inchi：

1S/C15H17NO3/c1-15(2,3)14(18)16-8-7-10-5-6-11(9-12(10)16)13(17)19-4/h5-9H,1-4H3

SMILES：

O=C(C1C=C2C(C=CN2C(C(C)(C)C)=O)=CC=1)OC

N-Boc-1H-吲哚-6-羧酸甲酯(957127-83-2)物化性质

实验特性

LogP : 3.21110
PSA : 57.53000
折射率 : 1.543
沸点 : 387.3°C at 760 mmHg
闪点 : 188°C
密度 : 1.16

计算特性

精确分子量 : 275.11600
氢键供体数量 : 0
氢键受体数量 : 4
可旋转化学键数量 : 4
同位素质量 : 275.11575802g/mol
重原子数量 : 19
复杂度 : 388
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） : 3.1
拓扑分子极性表面积 : 57.5Å²

N-Boc-1H-吲哚-6-羧酸甲酯(957127-83-2)海关数据

海关编码：

2933990090

海关数据：

中国海关编码：

2933990090

概述：

2933990090. 其他仅含氮杂原子的杂环化合物. 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:20.0%

申报要素：

品名, 成分含量, 用途, 乌洛托品请注明外观, 6－己内酰胺请注明外观, 签约日期

Summary：

2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

N-Boc-1H-吲哚-6-羧酸甲酯(957127-83-2)推荐厂家更多厂家(7)

公司名称	手机号/电话	联系人	QQ	询单
上海瀚思化工有限公司	18939883912 021-34536277	顾经理	3003949364	询单
上海一基实业有限公司	13311756052 021-60526763 13311756052 13311756131	胡经理	2355265332	询单
赫澎（上海）生物科技有限公司	13122891558 186-16545970	张硕	3418426269	询单
江苏艾康生物医药研发有限公司	18795912720 025-66061636	杨情情	3004779232	询单
南兴化工（江苏）有限公司	18651116180 0512-66387035	闵慧萍	3771156959	询单
上海源叶生物科技有限公司	15026964105 15026964105	汤思磊	2881489226	询单
上海阿拉丁生化科技股份有限公司	13167063860 13167063860	阿拉丁	3004013043	询单

N-Boc-1H-吲哚-6-羧酸甲酯(957127-83-2)合成路线

合成路线：1 步

50820-65-0

3282-30-2

_96%

957127-83-2

反应条件：

1.1 Reagents: Triethylamine , 4-(Dimethylamino)pyridine Solvents: Dichloromethane ; 0 °C; 16 h, rt
1.2 Reagents: Ammonium chloride Solvents: Diethyl ether , Water ; rt

参考文献：

Intermolecular Decarboxylative Direct C-3 Arylation of Indoles with Benzoic Acids

Cornella, Josep; Lu, Pengfei; Larrosa, Igor, Organic Letters, 2009, 11(23), 5506-5509

合成路线：1 步

50820-65-0

3282-30-2

_87%

957127-83-2

反应条件：

1.1 Reagents: Triethylamine Catalysts: 4-(Dimethylamino)pyridine Solvents: Dichloromethane ; 10 h, 0 °C; overnight, rt

参考文献：

Elements of Regiocontrol in Palladium-Catalyzed Oxidative Arene Cross-Coupling

Stuart, David R.; Villemure, Elisia; Fagnou, Keith, Journal of the American Chemical Society, 2007, 129(40), 12072-12073

N-Boc-1H-吲哚-6-羧酸甲酯(957127-83-2)参考资料

Beilstein：

N188853

PubChem CID：

20821659

N-Boc-1H-吲哚-6-羧酸甲酯(957127-83-2) MSDS

基础信息

Material Safety Data Sheet

Section 1. Identi?cation of the substance
Product Name: N-Boc-1h-indole-6-carboxylic acid methyl 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: N-Boc-1h-indole-6-carboxylic acid methyl ester
CAS number: 957127-83-2

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, 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:        C15H17NO4
    Molecular weight:        275.3

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