3-indolacetato de etilo - ≥98% , CAS No.778-82-5

CAS: 778-82-5 Cat. No.: E139268 Peso molecular: 203.24 Número EC: 212-296-0

GRADE & PURITY ≥98%

Synonyms

(1H-INDOL-3-YL)ACETIC ACID ETHYL ESTER | (1H-Indol-3-yl)-acetic acid ethyl ester | Ethyl indole-3-acetate | MLS000046040 | I-1100 | DS-15297 | 5-22-03-00067 (Beilstein Handbook Reference) | 3-((ETHOXYCARBONYL)METHYL)INDOLE | Ethyl 3-indoleacetate;Ethyl 2-

Storage

Room temperature

Shipped In

Normal

Descripción general

Reactivo para la preparación de;Pesticidas;Agentes antiinflamatorios;Agentes antibacterianos y antifúngicos;Agentes anticonvulsivos;Agentes hipotensores;Agentes analgésicos.

Specifications

Sinónimos

(1H-INDOL-3-YL)ACETIC ACID ETHYL ESTER | (1H-Indol-3-yl)-acetic acid ethyl ester | Ethyl indole-3-acetate | MLS000046040 | I-1100 | DS-15297 | 5-22-03-00067 (Beilstein Handbook Reference) | 3-((ETHOXYCARBONYL)METHYL)INDOLE | Ethyl 3-indoleacetate;Ethyl 2-

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488181786
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181786
• Sonrisas canónicas: CCOC(=O)CC1=CNC2=CC=CC=C21
• IUPAC Name: ethyl 2-(1H-indol-3-yl)acetate
• InChIKey: HUDBDWIQSIGUDI-UHFFFAOYSA-N
• INCHI: 1S/C12H13NO2/c1-2-15-12(14)7-9-8-13-11-6-4-3-5-10(9)11/h3-6,8,13H,2,7H2,1H3
• Isómeros SMILES: CCOC(=O)CC1=CNC2=CC=CC=C21
• WGK Alemania: 3
• RTECS: NL3528000
• Peso molecular: 203.24
• Reaxy-Rn: 171682
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=171682&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indolyl carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indole-3-acetic acid derivatives
• Alternative Parents: 3-alkylindoles Substituted pyrroles Benzenoids Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole-3-acetic acid derivative - 3-alkylindole - Indole - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Pyrrole - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Carbonyl group - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indole-3-acetic acid derivatives. These are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of 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)

ALB Tchem Serum albumin (2651 Activities)

Discover Target: ALB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)

Discover Target: PIN1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SNCA Tchem Alpha-synuclein (10960 Activities)

Discover Target: SNCA

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Objetivos asociados (no humanos)

Pkm Pyruvate kinase isozymes M1/M2 (66 Activities)

Discover Target: Pkm

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Staphylococcus aureus (210822 Activities)

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Escherichia coli (133304 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in Methanol
• Sensibilidad: Heat sensitive.
• Punto de inflamación (°F): 235.4 °F
• Punto de inflamación (°C): 113 °C
• Punto de ebullición (°C): 164-166 °C
• Punto de fusión (°C): 44-45°C
• Peso molecular: 203.240 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• 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: 230.000
• 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