benzyl 4-oxo-2-phenyl-3,4-dihydropyridine-1(2H)-carboxylate - ≥95% , CAS No.126378-73-2

CAS: 126378-73-2 Cat. No.: B1044090 Peso molecular: 307.300

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: C1C(N(C=CC1=O)C(=O)OCC2=CC=CC=C2)C3=CC=CC=C3
• IUPAC Name: benzyl 4-oxo-2-phenyl-2,3-dihydropyridine-1-carboxylate
• InChIKey: HTXHSSNSXZBPKU-UHFFFAOYSA-N
• INCHI: 1S/C19H17NO3/c21-17-11-12-20(18(13-17)16-9-5-2-6-10-16)19(22)23-14-15-7-3-1-4-8-15/h1-12,18H,13-14H2
• Peso molecular: 307.300

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: Tetrahydropyridines Vinylogous amides Carbamate esters Cyclic ketones Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzyloxycarbonyl - Tetrahydropyridine - Hydropyridine - Carbamic acid ester - Vinylogous amide - Ketone - Cyclic ketone - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - 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: 307.300 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 307.121 Da
• Monoisotopic Mass: 307.121 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 448.000
• 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