Ethyl 5-methylindole-2-carboxylate - ≥99% , CAS No.16382-15-3

CAS: 16382-15-3 Cat. No.: E132164 Peso molecular: 203.24 Número EC: 891-758-9

GRADE & PURITY ≥99%

Synonyms

4,6,7-Tetrahydrothionaphthen-4-one | ethyl 5-methyl-2-indolecarboxylate | EU-0000203 | AKOS001476257 | NS-00008 | EN300-317768 | SR-01000389771 | 5-Methylindole-2-carboxylic acid ethyl ester, NSC 30928 | DTXSID50283326 | PB41011 | 1H-Indole-2-carboxylic a

Storage

Room temperature

Shipped In

Normal

Descripción general

It is an indole derivative. Indole ring system is an important building block or intermediate in the synthesis of many pharmaceutical agents. It is formed during the Fischer indolization of ethyl pyruvate 2-[2-(methanesulfonyloxy)-4-methyl]phenylhydrazine.
A compound for the synthesis of biological active chemicals.

Specifications

Sinónimos

4, 6, 7-Tetrahydrothionaphthen-4-one | ethyl 5-methyl-2-indolecarboxylate | EU-0000203 | AKOS001476257 | NS-00008 | EN300-317768 | SR-01000389771 | 5-Methylindole-2-carboxylic acid ethyl ester, NSC 30928 | DTXSID50283326 | PB41011 | 1H-Indole-2-carboxylic a

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥99%

Nombres e identificadores

• Pubchem Sid: 488188840
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188840
• Sonrisas canónicas: CCOC(=O)C1=CC2=C(N1)C=CC(=C2)C
• IUPAC Name: ethyl 5-methyl-1H-indole-2-carboxylate
• InChIKey: KMVFKXFOPNKHEM-UHFFFAOYSA-N
• INCHI: 1S/C12H13NO2/c1-3-15-12(14)11-7-9-6-8(2)4-5-10(9)13-11/h4-7,13H,3H2,1-2H3
• Isómeros SMILES: CCOC(=O)C1=CC2=C(N1)C=CC(=C2)C
• WGK Alemania: 3
• Peso molecular: 203.24
• Reaxy-Rn: 159437
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=159437&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass Indolecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxylic acids and derivatives
• Alternative Parents: Indoles Pyrrole carboxylic acids and derivatives Substituted pyrroles Benzenoids Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid derivative - Indole - Pyrrole-2-carboxylic acid or derivatives - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Carboxylic acid ester - Monocarboxylic acid or derivatives - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. These are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Objetivos asociados (humanos)

PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

Discover Target: HSD17B10

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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

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POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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BRCA1 Tchem Breast cancer type 1 susceptibility protein (15908 Activities)

Discover Target: BRCA1

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

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SMN1 Tchem Survival motor neuron protein (34246 Activities)

Discover Target: SMN1

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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)

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RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)

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microRNA 21 (64692 Activities)

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

Discover Target: ATAD5

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Objetivos asociados (no humanos)

Plasmodium falciparum (966862 Activities)

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Luciferin 4-monooxygenase (66902 Activities)

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FTL Ferritin light chain (43324 Activities)

Discover Target: FTL

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clpP ATP-dependent Clp protease proteolytic subunit (245 Activities)

Discover Target: clpP

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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in methanol, and dichloromethane. Insoluble in water.
• Punto de ebullición (°C): 236°C/4mm
• Punto de fusión (°C): 160-164 °C
• Peso molecular: 203.240 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 203.095 Da
• Monoisotopic Mass: 203.095 Da
• Topological Polar Surface Area: 42.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 242.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1