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157649-56-4

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157649-56-4 Usage

General Description

Methyl 5-nitro-1H-indole-2-carboxylate is a chemical compound with the molecular formula C10H8N2O4. It belongs to the class of organic compounds known as indoles, which are characterized by a structure that contains a bicyclic molecule, consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. METHYL 5-NITRO-1H-INDOLE-2-CARBOXYLATE is further characterized by the presence of a nitro group (-NO2) and a carboxylate group (-COO-) in the indole ring. The nitro group enhances the compound's reactivity, making it useful in various chemical reactions. Methyl 5-nitro-1H-indole-2-carboxylate has potential applications in the synthesis of pharmaceuticals and bioactive compounds. Its physical and chemical properties, including toxicity and safety information, are aspects that should be thoroughly examined when handling and using this compound in chemical, pharmaceutical, or biochemical research.

Check Digit Verification of cas no

The CAS Registry Mumber 157649-56-4 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 1,5,7,6,4 and 9 respectively; the second part has 2 digits, 5 and 6 respectively.
Calculate Digit Verification of CAS Registry Number 157649-56:
(8*1)+(7*5)+(6*7)+(5*6)+(4*4)+(3*9)+(2*5)+(1*6)=174
174 % 10 = 4
So 157649-56-4 is a valid CAS Registry Number.
InChI:InChI=1/C9H6N2O4/c12-9(13)8-4-5-3-6(11(14)15)1-2-7(5)10-8/h1-4,10H,(H,12,13)

157649-56-4SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 14, 2017

Revision Date: Aug 14, 2017

1.Identification

1.1 GHS Product identifier

Product name methyl 5-nitro-1H-indole-2-carboxylate

1.2 Other means of identification

Product number -
Other names Y7663

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:157649-56-4 SDS

157649-56-4Relevant articles and documents

Copper(II)-Catalyzed Direct C-H (Hetero)arylation at the C3 Position of Indoles Assisted by a Removable N, N-Bidentate Auxiliary Moiety

Xu, Hai-Feng,Pan, You-Lu,Li, Gang-Jian,Hu, Xu-Yang,Chen, Jian-Zhong

, p. 1789 - 1801 (2021/02/03)

The regioselective arylation of inert C3-H bonds in indoles reacting with arylboronates via effective copper-mediated catalysis with the aid of a facile and removable 2-pyridinylisopropyl (PIP) group without ligand participation is reported. This newly established method features high compatibility with diverse functional groups between coupling partners, including both indole substrates and arylboron reagents, consequentially leading to operational simplicity and providing access to generate the desired arylated products in good to excellent yields of up to 97%. Synthetically, the PIP-derived amide moiety could subsequently be readily removed under mild reaction conditions to produce useful indole carboxylic acids for further transformation.

Structural influence of indole C5-N-substitutents on the cytotoxicity of seco-duocarmycin analogs

Choi, Taeyoung,Ma, Eunsook

, p. 357 - 367 (2012/05/04)

A series of racemic indole C5-substituted seco-cyclopropylindoline compounds (2,3 and 5-7) were prepared by coupling 1-(tert-butyloxycarbonyl)-3- (chlorocarbonyl)indoline (seg-A) with 5,6,7-trimethoxy-, 5,6-dimethoxy-, 5-amino-, 5-methylsulfonylamino- and 5-(N,N-dimethylaminosulfonylamino) indole-2-carboxylic acid as seg-B in the presence of 1-ethyl-3-(3- dimethylaminopropyl) carbodiimide. The synthetic compounds (2,3 and 5-7) were tested for cytotoxic activity against human cancer cell lines (COLO 205, SK-MEL-2, A549, and JEG-3) using the MTT assay.

Probing the subpockets of factor Xa reveals two binding modes for inhibitors based on a 2-carboxyindole scaffold: A study combining structure-activity relationship and X-ray crystallography

Nazaré, Marc,Will, David W.,Matter, Hans,Schreuder, Herman,Ritter, Kurt,Urmann, Matthias,Essrich, Melanie,Bauer, Armin,Wagner, Michael,Czech, J?rg,Lorenz, Martin,Laux, Volker,Wehner, Volkmar

, p. 4511 - 4525 (2007/10/03)

Structure-activity relationships within a series of highly potent 2-carboxyindole-based factor Xa inhibitors incorporating a neutral P1 ligand are described with particular emphasis on the structural requirements for addressing subpockets of the factor Xa enzyme. Interactions with the subpockets were probed by systematic substitution of the 2-carboxyindole scaffold, in combination with privileged P1 and P4 substituents. Combining the most favorable substituents at the indole nucleus led to the discovery of a remarkably potent factor Xa inhibitor displaying a Ki value of 0.07 nM. X-ray crystallography of inhibitors bound to factor Xa revealed substituent-dependent switching of the inhibitor binding mode and provided a rationale for the SAR obtained. These results underscore the key role played by the P1 ligand not only in determining the binding affinity of the inhibitor by direct interaction but also in modifying the binding mode of the whole scaffold, resulting in a nonlinear SAR.

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