4-(Benzyloxy)-1-(cyclopropylmethyl)pyridin-2(1H)-one , CAS No.1127499-01-7

CAS: 1127499-01-7 Cat. No.: B987231 Peso molecular: 255.310

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CC1CN2C=CC(=CC2=O)OCC3=CC=CC=C3
• IUPAC Name: 1-(cyclopropylmethyl)-4-phenylmethoxypyridin-2-one
• InChIKey: ZEEFQQHUJIESGV-UHFFFAOYSA-N
• INCHI: 1S/C16H17NO2/c18-16-10-15(8-9-17(16)11-13-6-7-13)19-12-14-4-2-1-3-5-14/h1-5,8-10,13H,6-7,11-12H2
• Peso molecular: 255.310

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass Hydropyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Hydropyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinones
• Alternative Parents: Dihydropyridines Alkyl aryl ethers Benzene and substituted derivatives Vinylogous esters Heteroaromatic compounds Lactams Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl aryl ether - Dihydropyridine - Pyridinone - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Vinylogous ester - Lactam - Ether - 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 pyridinones. These are compounds containing a pyridine ring, which bears a ketone.
• 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: 255.310 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 255.126 Da
• Monoisotopic Mass: 255.126 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 390.000
• 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