3-metilindol-2-carboxilato de etilo - ≥98%(GC) , CAS No.26304-51-8

CAS: 26304-51-8 Cat. No.: E156326 Peso molecular: 203.24 Número EC: 808-105-0

GRADE & PURITY ≥98%(GC)

Synonyms

SR-01000357699-1 | FT-0679351 | 1H-Indole-2-carboxylic acid, 3-methyl-, ethyl ester | E1090 | Ethyl 3-methyl-1H-indole-2-carboxylate | SCHEMBL2880010 | F20016 | AKOS004119494 | 3-Methylindole-2-carboxylic Acid Ethyl Ester | FT-0688154 | BAS 01507320 | MFC

Storage

Conservar a 2-8°C

Shipped In

Hielo húmedo

Specifications

Sinónimos

SR-01000357699-1 | FT-0679351 | 1H-Indole-2-carboxylic acid, 3-methyl-, ethyl ester | E1090 | Ethyl 3-methyl-1H-indole-2-carboxylate | SCHEMBL2880010 | F20016 | AKOS004119494 | 3-Methylindole-2-carboxylic Acid Ethyl Ester | FT-0688154 | BAS 01507320 | MFC

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Conservar a 2-8°C

Enviado en

Hielo húmedo

Pureza

≥98%(GC)

Nombres e identificadores

• Pubchem Sid: 504759424
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759424
• Sonrisas canónicas: CCOC(=O)C1=C(C2=CC=CC=C2N1)C
• IUPAC Name: ethyl 3-methyl-1H-indole-2-carboxylate
• InChIKey: OZQXZSIVKVCSDF-UHFFFAOYSA-N
• INCHI: 1S/C12H13NO2/c1-3-15-12(14)11-8(2)9-6-4-5-7-10(9)13-11/h4-7,13H,3H2,1-2H3
• Isómeros SMILES: CCOC(=O)C1=C(C2=CC=CC=C2N1)C
• Peso molecular: 203.24
• Reaxy-Rn: 169653
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=169653&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: 3-methylindoles 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 - 3-methylindole - 3-alkylindole - Indole - Pyrrole-2-carboxylic acid or derivatives - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - 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

Propiedades químicas y físicas

• Punto de ebullición (°C): 195°C/0.5mmHg(lit.)
• Punto de fusión (°C): 137 °C
• Peso molecular: 203.240 g/mol
• XLogP3: 3.000
• 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