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5-氯吲哚-2-羧酸甲酯 | 87802-11-7

5-氯吲哚-2-羧酸甲酯
Methyl 5-chloro-1H-indole-2-carboxylate
87802-11-7
C10H8ClNO2
209.629021644592
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:5-氯吲哚-2-羧酸甲酯结构式
名称和标识符
MDL MFCD04972050
InChIKey WGAOEHZSJWVLBY-UHFFFAOYSA-N
Inchi 1S/C10H8ClNO2/c1-14-10(13)9-5-6-4-7(11)2-3-8(6)12-9/h2-5,12H,1H3
SMILES O=C(C1NC2C(=CC(=CC=2)Cl)C=1)OC
别名信息
- 中文别名 -
  • 5-氯-1H-吲哚-2-羧酸甲酯
  • 5-氯吲哚-2-羧酸甲酯
- 英文别名 -
  • Methyl 5-chloro-1H-indole-2-carboxylate
  • 1H-INDOLE-2-CARBOXYLIC ACID,5-CHLORO-,METHYL ESTER
  • 5-CHLOROINDOLE-2-CARBOXYLIC ACID METHYL ESTER
  • 5-CHLORO-1H-INDOLE-2-CARBOXYLIC ACID METHYL ESTER
  • METHYL 5-CHLOROINDOLE-2-CARBOXYLATE
  • methyl 5-chloro-1H-indole-2-carboxylate
  • 5-Chloro-1H-indole-2-carboxylic acid methyl ester
  • Methyl 5-chloroindole-2-carboxylate
物化性质
实验特性
LogP 2.60790
PSA 42.09000
计算特性
精确分子量 209.02400
氢键供体数量 1
氢键受体数量 3
可旋转化学键数量 2
重原子数量 14
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%

合成路线

合成路线:1 步

反应条件:
参考文献:
Extending the versatility of the Hemetsberger-Knittel indole synthesis through microwave and flow chemistry
Ranasinghe, Nadeesha; et al, Bioorganic & Medicinal Chemistry Letters, 2013, 23(6), 1740-1742

合成路线:1 步

反应条件:
参考文献:
Solvent-free Heck-Jeffery reactions under ball-milling conditions applied to the synthesis of unnatural amino acids precursors and indoles
Tullberg, Erik; et al, Synthesis, 2006, (7), 1183-1189

合成路线:1 步

反应条件:
参考文献:
Synthesis of 2-Acylindoles via Ag- and Cu-Catalyzed anti-Michael Hydroamination of β-(2-Aminophenyl)-α,β-ynones: Experimental Results and DFT Calculations
Rode, Navnath D.; et al, Journal of Organic Chemistry, 2018, 83(12), 6354-6362

合成路线:2 步

反应条件:
参考文献:
[Fe(F20TPP)Cl] catalyzed intramolecular C-N bond formation for alkaloid synthesis using aryl azides as nitrogen source
Liu, Yungen; et al, Chemical Communications (Cambridge, 2010, 46(37), 6926-6928

合成路线:1 步

反应条件:
参考文献:
Simple syntheses of 5-fluoro/ chloro/ bromoindole-2-methanols and 5-fluoro/ chloro/ bromoindole-2-aldehydes
Narayana, B.; et al, Organic Chemistry: An Indian Journal, 2006, 2(1-3), 5-9

合成路线:2 步

反应条件:
参考文献:
Design, synthesis, and biological evaluation of novel trifluoromethyl indoles as potent HIV-1 NNRTIs with an improved drug resistance profile
Jiang, Hai-Xia; et al, Organic & Biomolecular Chemistry, 2014, 12(21), 3446-3458

合成路线:3 步

反应条件:
参考文献:
Iodine-mediated one-pot synthesis of indoles and 3-dimethylaminoindoles via annulation of enaminones
Jerezano, Alberto V.; et al, ARKIVOC (Gainesville, 2014, (3), 18-53

合成路线:1 步

反应条件:
参考文献:
Iodine-mediated one-pot synthesis of indoles and 3-dimethylaminoindoles via annulation of enaminones
Jerezano, Alberto V.; et al, ARKIVOC (Gainesville, 2014, (3), 18-53

合成路线:1 步

反应条件:
参考文献:
[Fe(F20TPP)Cl] catalyzed intramolecular C-N bond formation for alkaloid synthesis using aryl azides as nitrogen source
Liu, Yungen; et al, Chemical Communications (Cambridge, 2010, 46(37), 6926-6928

合成路线:2 步

反应条件:
参考文献:
Synthesis of 2-Acylindoles via Ag- and Cu-Catalyzed anti-Michael Hydroamination of β-(2-Aminophenyl)-α,β-ynones: Experimental Results and DFT Calculations
Rode, Navnath D.; et al, Journal of Organic Chemistry, 2018, 83(12), 6354-6362

合成路线:2 步

反应条件:
参考文献:
Intramolecular C-H Amination Reactions: Exploitation of the Rh2(II)-Catalyzed Decomposition of Azidoacrylates
Stokes, Benjamin J.; et al, Journal of the American Chemical Society, 2007, 129(24), 7500-7501

合成路线:1 步

反应条件:
参考文献:
Design, synthesis, and biological evaluation of novel trifluoromethyl indoles as potent HIV-1 NNRTIs with an improved drug resistance profile
Jiang, Hai-Xia; et al, Organic & Biomolecular Chemistry, 2014, 12(21), 3446-3458

合成路线:2 步

反应条件:
参考文献:
Regioselective and versatile synthesis of indoles via intramolecular Friedel-Crafts heteroannulation of enaminones
Cruz, Maria del Carmen; et al, Synlett, 2006, (5), 749-755

合成路线:1 步

反应条件:
参考文献:
Study of 5-endro-trig radical cyclisations, application towards new syntheis of Lycorine, synthesis of new DNA intercalating-alkylating agents, analogues to Duocarmycins
Dauge, Delfine, 2005, , ,

合成路线:1 步

反应条件:
参考文献:
Regioselective and versatile synthesis of indoles via intramolecular Friedel-Crafts heteroannulation of enaminones
Cruz, Maria del Carmen; et al, Synlett, 2006, (5), 749-755

合成路线:2 步

反应条件:
参考文献:
Iodine-mediated one-pot synthesis of indoles and 3-dimethylaminoindoles via annulation of enaminones
Jerezano, Alberto V.; et al, ARKIVOC (Gainesville, 2014, (3), 18-53

合成路线:3 步

反应条件:
参考文献:
Regioselective and versatile synthesis of indoles via intramolecular Friedel-Crafts heteroannulation of enaminones
Cruz, Maria del Carmen; et al, Synlett, 2006, (5), 749-755

合成路线:1 步

反应条件:
参考文献:
Tandem Palladium-Catalyzed N,C-Coupling/Carbonylation Sequence for the Synthesis of 2-Carboxyindoles
Vieira, Tiago O.; et al, Organic Letters, 2008, 10(21), 4899-4901

合成路线:1 步

反应条件:
参考文献:
[Fe(F20TPP)Cl]-Catalyzed Amination with Arylamines and {[Fe(F20TPP)(NAr)](PhI=NAr)}+. Intermediate Assessed by High-Resolution ESI-MS and DFT Calculations
Liu, Yungen; et al, Chemistry - An Asian Journal, 2015, 10(1), 100-105

合成路线:2 步

反应条件:
参考文献:
Extending the versatility of the Hemetsberger-Knittel indole synthesis through microwave and flow chemistry
Ranasinghe, Nadeesha; et al, Bioorganic & Medicinal Chemistry Letters, 2013, 23(6), 1740-1742

合成路线:1 步

反应条件:
参考文献:
Intramolecular C-H Amination Reactions: Exploitation of the Rh2(II)-Catalyzed Decomposition of Azidoacrylates
Stokes, Benjamin J.; et al, Journal of the American Chemical Society, 2007, 129(24), 7500-7501

合成路线:1 步

反应条件:
参考文献:
Synthesis and biological evaluation of novel phenylpropenoyl-amino acid derivatives
Gao, Sufan; et al, Youji Huaxue, 2019, 39(7), 1953-1961

合成路线:1 步

反应条件:
参考文献:
Ligand-Free Copper-Catalyzed One-Pot Synthesis of Indole-2-carboxylic Esters
Zhu, Zhiqiang; et al, European Journal of Organic Chemistry, 2014, 2014(3), 511-514
化合物详情(旧版)

SMILES

COC(=O)C1NC2=C(C=C(Cl)C=C2)C=1

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