Ethyl 4-phenylpyrrole-3-carboxylate - ≥97% , CAS No.64276-62-6

CAS: 64276-62-6 Cat. No.: E358665 Peso molecular: 215.25 Número EC: 676-781-2

GRADE & PURITY ≥97%

Synonyms

3-CARBETHOXY-4-PHENYLPYRROLE | AB16864 | SCHEMBL4042415 | 3-carboethoxy-4-phenylpyrrole | VNZGRYAVCWGZCT-UHFFFAOYSA-N | Z793893726 | A834699 | AKOS015910049 | Ethyl4-phenyl-1H-pyrrole-3-carboxylate | MFCD03931521 | FT-0735125 | Ethyl4-phenylpyrrole-3-carb

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

3-CARBETHOXY-4-PHENYLPYRROLE | AB16864 | SCHEMBL4042415 | 3-carboethoxy-4-phenylpyrrole | VNZGRYAVCWGZCT-UHFFFAOYSA-N | Z793893726 | A834699 | AKOS015910049 | Ethyl4-phenyl-1H-pyrrole-3-carboxylate | MFCD03931521 | FT-0735125 | Ethyl4-phenylpyrrole-3-carb

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504762873
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762873
• Sonrisas canónicas: CCOC(=O)C1=CNC=C1C2=CC=CC=C2
• IUPAC Name: ethyl 4-phenyl-1H-pyrrole-3-carboxylate
• InChIKey: VNZGRYAVCWGZCT-UHFFFAOYSA-N
• INCHI: 1S/C13H13NO2/c1-2-16-13(15)12-9-14-8-11(12)10-6-4-3-5-7-10/h3-9,14H,2H2,1H3
• Isómeros SMILES: CCOC(=O)C1=CNC=C1C2=CC=CC=C2
• Peso molecular: 215.25
• Reaxy-Rn: 4183465
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4183465&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrroles
      • Subclass Substituted pyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrroles
• Alternative Parents: Pyrrole carboxylic acids and derivatives Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-phenylpyrrole - Pyrrole-3-carboxylic acid or derivatives - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Vinylogous amide - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.
• 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): 126-128℃
• Peso molecular: 215.250 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 215.095 Da
• Monoisotopic Mass: 215.095 Da
• Topological Polar Surface Area: 42.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 236.000
• 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