ethyl 6-amino-5-cyano-4-(2,5-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate , CAS No.296246-40-7

CAS: 296246-40-7 Cat. No.: E983320 Peso molecular: 344.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1=C(OC(=C(C1C2=C(C=CC(=C2)OC)OC)C#N)N)C
• IUPAC Name: ethyl 6-amino-5-cyano-4-(2,5-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
• InChIKey: MGKPGMYFBZIWHH-UHFFFAOYSA-N
• INCHI: 1S/C18H20N2O5/c1-5-24-18(21)15-10(2)25-17(20)13(9-19)16(15)12-8-11(22-3)6-7-14(12)23-4/h6-8,16H,5,20H2,1-4H3
• Peso molecular: 344.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Phenoxy compounds Anisoles Alkyl aryl ethers Pyrans Vinylogous esters Enoate esters Ketene acetals Oxacyclic compounds Nitriles Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dimethoxybenzene - P-dimethoxybenzene - Anisole - Phenol ether - Phenoxy compound - Alkyl aryl ether - Pyran - Enoate ester - Vinylogous ester - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - Ketene acetal or derivatives - Carboxylic acid derivative - Ether - Oxacycle - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Organoheterocyclic compound - Carbonyl group - Primary aliphatic amine - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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: 344.400 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 344.137 Da
• Monoisotopic Mass: 344.137 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 631.000
• 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