Ethyl 5-hydroxyindole-2-carboxylate - ≥97% , CAS No.24985-85-1

CAS: 24985-85-1 Cat. No.: E133760 Peso molecular: 205.21 Beilstein Registry Number: 476925

GRADE & PURITY ≥97%

Synonyms

AC-6610 | DTXSID00179700 | Ethyl 5-hydroxy-1H-indole-2-carboxylate, AldrichCPR | SY258083 | A5086 | H-6350 | BCP13761 | FT-0600658 | 2-carbethoxy-5-hydroxy-indole | AS-37903 | 1H-Indole-2-carboxylic acid, 5-hydroxy-, ethyl ester | ETHYL-5-HYDROXYINDOLE-2-

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

AC-6610 | DTXSID00179700 | Ethyl 5-hydroxy-1H-indole-2-carboxylate, AldrichCPR | SY258083 | A5086 | H-6350 | BCP13761 | FT-0600658 | 2-carbethoxy-5-hydroxy-indole | AS-37903 | 1H-Indole-2-carboxylic acid, 5-hydroxy-, ethyl ester | ETHYL-5-HYDROXYINDOLE-2-

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1=CC2=C(N1)C=CC(=C2)O
• IUPAC Name: ethyl 5-hydroxy-1H-indole-2-carboxylate
• InChIKey: WANAXLMRGYGCPC-UHFFFAOYSA-N
• INCHI: 1S/C11H11NO3/c1-2-15-11(14)10-6-7-5-8(13)3-4-9(7)12-10/h3-6,12-13H,2H2,1H3
• Isómeros SMILES: CCOC(=O)C1=CC2=C(N1)C=CC(=C2)O
• Peso molecular: 205.21
• Beilstein: 476925
• Reaxy-Rn: 476925
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=476925&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: Hydroxyindoles Indoles Pyrrole carboxylic acids and derivatives 1-hydroxy-2-unsubstituted benzenoids Substituted pyrroles 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 - Hydroxyindole - Indole - Pyrrole-2-carboxylic acid or derivatives - 1-hydroxy-2-unsubstituted benzenoid - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Pyrrole - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - 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 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

• Punto de fusión (°C): 150-151°C
• Peso molecular: 205.210 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 205.074 Da
• Monoisotopic Mass: 205.074 Da
• Topological Polar Surface Area: 62.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 244.000
• 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