1-ethyl-2-methyl-1H-indole - ≥97% , CAS No.40876-94-6

CAS: 40876-94-6 Cat. No.: E133332 Peso molecular: 159.23 Número EC: 255-121-3

GRADE & PURITY ≥97%

Synonyms

MFCD01632168 | 1H-Indole, 1-ethyl-2-methyl- | DS-18283 | DTXSID7068261 | AKOS003407041 | XMOWAIVXKJWQBJ-UHFFFAOYSA-N | D84345 | 1-Ethyl-2-methylindole | 1-ethyl-2-methyl-indole | EINECS 255-121-3 | N-ethyl-2-methylindole | SCHEMBL668767 | E1376 | STK31934

Storage

Argon charged,Room temperature

Shipped In

Normal

Descripción general

Reactant for preparation of:
• (2-hydroxyethyl)ammonium salts of 1-R-indol-3-ylsulfanyl(sulfonyl)alkanecarboxylic acids as potential immunomodulators1
• Three-bladed propeller-shaped molecules2
• Potential non-steroidal aromatase inhibitors3
• Antimycobacterial agents4

Specifications

Sinónimos

MFCD01632168 | 1H-Indole, 1-ethyl-2-methyl- | DS-18283 | DTXSID7068261 | AKOS003407041 | XMOWAIVXKJWQBJ-UHFFFAOYSA-N | D84345 | 1-Ethyl-2-methylindole | 1-ethyl-2-methyl-indole | EINECS 255-121-3 | N-ethyl-2-methylindole | SCHEMBL668767 | E1376 | STK31934

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488188444
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188444
• Sonrisas canónicas: CCN1C(=CC2=CC=CC=C21)C
• IUPAC Name: 1-ethyl-2-methylindole
• InChIKey: XMOWAIVXKJWQBJ-UHFFFAOYSA-N
• INCHI: 1S/C11H13N/c1-3-12-9(2)8-10-6-4-5-7-11(10)12/h4-8H,3H2,1-2H3
• Isómeros SMILES: CCN1C(=CC2=CC=CC=C21)C
• WGK Alemania: 3
• Peso molecular: 159.23
• Reaxy-Rn: 121922
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=121922&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass N-alkylindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: N-alkylindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylindoles
• Alternative Parents: Indoles Substituted pyrroles Benzenoids Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-alkylindole - Indole - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-position.
• 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

• Sensibilidad: Light sensitive; Moisture sensitive
• Índice de refracción: 1.59
• Punto de inflamación (°C): 120 °C
• Punto de ebullición (°C): 270 °C
• Peso molecular: 159.230 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 159.105 Da
• Monoisotopic Mass: 159.105 Da
• Topological Polar Surface Area: 4.900 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 155.000
• 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