Benzyl 5-formyl-1H-pyrrole-2-carboxylate - ≥95% , CAS No.183172-57-8

CAS: 183172-57-8 Cat. No.: B1333222 Peso molecular: 229.23 Número EC: 982-129-0

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)COC(=O)C2=CC=C(N2)C=O
• IUPAC Name: benzyl 5-formyl-1H-pyrrole-2-carboxylate
• InChIKey: WLHDCJQRTCXNRP-UHFFFAOYSA-N
• INCHI: 1S/C13H11NO3/c15-8-11-6-7-12(14-11)13(16)17-9-10-4-2-1-3-5-10/h1-8,14H,9H2
• Peso molecular: 229.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Pyrrole carboxylic acids and derivatives Aryl-aldehydes Substituted pyrroles Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzyloxycarbonyl - Pyrrole-2-carboxylic acid or derivatives - Aryl-aldehyde - Substituted pyrrole - Pyrrole - Heteroaromatic compound - Carboxylic acid ester - Organoheterocyclic compound - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Aldehyde - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
• 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: 229.230 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 229.074 Da
• Monoisotopic Mass: 229.074 Da
• Topological Polar Surface Area: 59.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 274.000
• 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