ethyl 6-amino-5-cyano-2-methyl-4-pyridin-3-yl-4H-pyran-3-carboxylate , CAS No.315246-58-3

CAS: 315246-58-3 Cat. No.: E988363 Peso molecular: 285.300

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1=C(OC(=C(C1C2=CN=CC=C2)C#N)N)C
• IUPAC Name: ethyl 6-amino-5-cyano-2-methyl-4-pyridin-3-yl-4H-pyran-3-carboxylate
• InChIKey: VHDYCYWIIFERPA-UHFFFAOYSA-N
• INCHI: 1S/C15H15N3O3/c1-3-20-15(19)12-9(2)21-14(17)11(7-16)13(12)10-5-4-6-18-8-10/h4-6,8,13H,3,17H2,1-2H3
• Peso molecular: 285.300

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridines and derivatives
• Alternative Parents: Pyrans Vinylogous esters Heteroaromatic compounds Enoate esters Ketene acetals Oxacyclic compounds Nitriles Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyran - Pyridine - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous ester - Heteroaromatic compound - Carboxylic acid ester - Ketene acetal or derivatives - Oxacycle - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Primary aliphatic amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
• 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: 285.300 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 285.111 Da
• Monoisotopic Mass: 285.111 Da
• Topological Polar Surface Area: 98.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 542.000
• 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