éster etílico del ácido 5-benciloxiindol-2-carboxílico - ≥97% , CAS No.37033-95-7

CAS: 37033-95-7 Cat. No.: B136288 Peso molecular: 295.33 Número EC: 253-322-0

GRADE & PURITY ≥97%

Synonyms

NSC 30931 | Ethyl 5-(benzyloxy)indole-2-carboxylate | Ethyl 5-(benzyloxy)-1H-indole-2-carboxylate # | A6374 | MFCD00022702 | ethyl 5-phenylmethoxy-1H-indole-2-carboxylate | 5-Benzyloxy-1H-indole-2-carboxylic acid ethyl ester | AS-47522 | Solpirin | AMY318

Storage

Conservar a -20°C

Shipped In

Hielera + almohadillas de hielo

Descripción general

. Reactivo para la preparación de indolil etanonas como inhibidores de la indolamina 2,3-dioxigenasa . Reactivo para la preparación de agonistas inversos del receptor H3 de la histamina . Reactivo para la preparación de agentes de unión a PPAR-γ con posible aplicación al tratamiento de la osteoporosis . Reactivo para la preparación de inhibidores no peptídicos de la glicoproteína IIB/IIIA

Specifications

Sinónimos

NSC 30931 | Ethyl 5-(benzyloxy)indole-2-carboxylate | Ethyl 5-(benzyloxy)-1H-indole-2-carboxylate # | A6374 | MFCD00022702 | ethyl 5-phenylmethoxy-1H-indole-2-carboxylate | 5-Benzyloxy-1H-indole-2-carboxylic acid ethyl ester | AS-47522 | Solpirin | AMY318

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Conservar a -20°C

Enviado en

Hielera + almohadillas de hielo

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1=CC2=C(N1)C=CC(=C2)OCC3=CC=CC=C3
• IUPAC Name: ethyl 5-phenylmethoxy-1H-indole-2-carboxylate
• InChIKey: DCIFXYFKVKDOLL-UHFFFAOYSA-N
• INCHI: 1S/C18H17NO3/c1-2-21-18(20)17-11-14-10-15(8-9-16(14)19-17)22-12-13-6-4-3-5-7-13/h3-11,19H,2,12H2,1H3
• Isómeros SMILES: CCOC(=O)C1=CC2=C(N1)C=CC(=C2)OCC3=CC=CC=C3
• WGK Alemania: 3
• Peso molecular: 295.33
• Reaxy-Rn: 281129
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=281129&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 Alkyl aryl ethers Substituted pyrroles Benzene and substituted derivatives Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid derivative - Indole - Pyrrole-2-carboxylic acid or derivatives - Alkyl aryl ether - Monocyclic benzene moiety - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen 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 (no humanos)

Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Cryptococcus neoformans (21258 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 295.300 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 295.121 Da
• Monoisotopic Mass: 295.121 Da
• Topological Polar Surface Area: 51.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 367.000
• 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