Ethyl 4-(2,3-dimethylphenoxy)-2-phenyl-5-pyrimidinecarboxylate - ≥90% , CAS No.477854-79-8

CAS: 477854-79-8 Cat. No.: E960681 Peso molecular: 348.4 PubChem CID: 1474627

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: CCOC(=O)C1=CN=C(N=C1OC2=CC=CC(=C2C)C)C3=CC=CC=C3
• IUPAC Name: ethyl 4-(2,3-dimethylphenoxy)-2-phenylpyrimidine-5-carboxylate
• InChIKey: BMUIXCLLFWRJOQ-UHFFFAOYSA-N
• INCHI: 1S/C21H20N2O3/c1-4-25-21(24)17-13-22-19(16-10-6-5-7-11-16)23-20(17)26-18-12-8-9-14(2)15(18)3/h5-13H,4H2,1-3H3
• Isómeros SMILES: CCOC(=O)C1=CN=C(N=C1OC2=CC=CC(=C2C)C)C3=CC=CC=C3
• PubChem CID: 1474627
• Peso molecular: 348.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: Pyrimidinecarboxylic acids o-Xylenes Phenoxy compounds Phenol ethers Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diaryl ether - Pyrimidine-5-carboxylic acid - Pyrimidine-5-carboxylic acid or derivatives - Phenoxy compound - Phenol ether - O-xylene - Xylene - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl 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: 348.400 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 348.147 Da
• Monoisotopic Mass: 348.147 Da
• Topological Polar Surface Area: 61.300 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 453.000
• 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