Ethyl 4-chloro-1H-indole-2-carboxylate - ≥98% , CAS No.53590-46-8

CAS: 53590-46-8 Cat. No.: E589390 Peso molecular: 223.65

GRADE & PURITY ≥98%

Synonyms

FT-0758074 | XWNVSPGTJSGNPU-UHFFFAOYSA-N | ethyl 4-chloroindole-2-carboxylate | 2-butoxyethylacrylate | A870689 | DTXSID70454314 | MFCD09264531 | AKOS005254340 | 1H-Indole-2-carboxylic acid, 4-chloro-, ethyl ester | Ethyl 4-chloro-1H-indole-2-carboxylate

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Sinónimos

FT-0758074 | XWNVSPGTJSGNPU-UHFFFAOYSA-N | ethyl 4-chloroindole-2-carboxylate | 2-butoxyethylacrylate | A870689 | DTXSID70454314 | MFCD09264531 | AKOS005254340 | 1H-Indole-2-carboxylic acid, 4-chloro-, ethyl ester | Ethyl 4-chloro-1H-indole-2-carboxylate

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Desiccated

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1=CC2=C(N1)C=CC=C2Cl
• IUPAC Name: ethyl 4-chloro-1H-indole-2-carboxylate
• InChIKey: XWNVSPGTJSGNPU-UHFFFAOYSA-N
• INCHI: 1S/C11H10ClNO2/c1-2-15-11(14)10-6-7-8(12)4-3-5-9(7)13-10/h3-6,13H,2H2,1H3
• Isómeros SMILES: CCOC(=O)C1=CC2=C(N1)C=CC=C2Cl
• Peso molecular: 223.65
• Reaxy-Rn: 186871
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=186871&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 Aryl chlorides Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid derivative - Indole - Pyrrole-2-carboxylic acid or derivatives - Aryl chloride - Aryl halide - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen 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

Propiedades químicas y físicas

• Peso molecular: 223.650 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 223.04 Da
• Monoisotopic Mass: 223.04 Da
• Topological Polar Surface Area: 42.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 247.000
• 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