1-(1-Benzofuran-2-yl)-3-(dimethylamino)prop-2-en-1-one - ≥95% , CAS No.112677-18-6

CAS: 112677-18-6 Cat. No.: B956762 Peso molecular: 215.25 PubChem CID: 14346966

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CN(C)C=CC(=O)C1=CC2=CC=CC=C2O1
• IUPAC Name: (E)-1-(1-benzofuran-2-yl)-3-(dimethylamino)prop-2-en-1-one
• InChIKey: LYDIXICMUJTETF-BQYQJAHWSA-N
• INCHI: 1S/C13H13NO2/c1-14(2)8-7-11(15)13-9-10-5-3-4-6-12(10)16-13/h3-9H,1-2H3/b8-7+
• Isómeros SMILES: CN(C)/C=C/C(=O)C1=CC2=CC=CC=C2O1
• PubChem CID: 14346966
• Peso molecular: 215.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofurans
• Alternative Parents: Aryl ketones Benzenoids Vinylogous amides Heteroaromatic compounds Furans Enones Acryloyl compounds Trialkylamines Oxacyclic compounds Enamines Allylamines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuran - Aryl ketone - Benzenoid - Acryloyl-group - Enone - Furan - Heteroaromatic compound - Vinylogous amide - Alpha,beta-unsaturated ketone - Ketone - Tertiary amine - Tertiary aliphatic amine - Allylamine - Enamine - Oxacycle - Amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
• 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: 215.250 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 215.095 Da
• Monoisotopic Mass: 215.095 Da
• Topological Polar Surface Area: 33.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 286.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1