3-[(3-methyl-2-pyridinyl)amino]-2-benzofuran-1(3H)-one - ≥90% , CAS No.860787-29-7

CAS: 860787-29-7 Cat. No.: M944908 Peso molecular: 240.26 PubChem CID: 330526

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥90%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥90%

Nombres e identificadores

• Sonrisas canónicas: CC1=C(N=CC=C1)NC2C3=CC=CC=C3C(=O)O2
• IUPAC Name: 3-[(3-methylpyridin-2-yl)amino]-3H-2-benzofuran-1-one
• InChIKey: HRGYUBXMOFMPQO-UHFFFAOYSA-N
• INCHI: 1S/C14H12N2O2/c1-9-5-4-8-15-12(9)16-13-10-6-2-3-7-11(10)14(17)18-13/h2-8,13H,1H3,(H,15,16)
• Isómeros SMILES: CC1=C(N=CC=C1)NC2C3=CC=CC=C3C(=O)O2
• PubChem CID: 330526
• Peso molecular: 240.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzofurans
      • Subclass Benzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzofurans
• Subclass: Benzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofuranones
• Alternative Parents: Phthalides Methylpyridines Aminopyridines and derivatives Imidolactams Benzenoids Heteroaromatic compounds Lactones Carboxylic acid esters Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuranone - Phthalide - Isobenzofuranone - Isocoumaran - Aminopyridine - Methylpyridine - Pyridine - Benzenoid - Imidolactam - Heteroaromatic compound - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Oxacycle - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone.
• 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: 240.260 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 240.09 Da
• Monoisotopic Mass: 240.09 Da
• Topological Polar Surface Area: 51.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 321.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1