AA-516/31408054 - ≥95% , CAS No.79379-93-4

CAS: 79379-93-4 Cat. No.: A1053188 PubChem CID: 821958

QUALITÀ & PUREZZA ≥95%

Storage

Room temperature

Specifiche

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

Sorrisi canonici

COC(=O)C1=C(ON=C1C(=O)C2=CC=CC=C2)C(=O)OC

IUPAC Name

dimethyl 3-benzoyl-1,2-oxazole-4,5-dicarboxylate

InChIKey

RZMXOUNJYAZJTQ-UHFFFAOYSA-N

INCHI

1S/C14H11NO6/c1-19-13(17)9-10(15-21-12(9)14(18)20-2)11(16)8-6-4-3-5-7-8/h3-7H,1-2H3

Isomeri SMILES

COC(=O)C1=C(ON=C1C(=O)C2=CC=CC=C2)C(=O)OC

CAS alternativo

79379-93-4

PubChem CID

821958

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Aryl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Aryl-phenylketones
• Alternative Parents: Benzoyl derivatives Dicarboxylic acids and derivatives Methyl esters Isoxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl-phenylketone - Benzoyl - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Azole - Heteroaromatic compound - Isoxazole - Methyl ester - Carboxylic acid ester - Azacycle - Oxacycle - Carboxylic acid derivative - Organoheterocyclic compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl 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

Proprietà chimiche e fisiche

• Peso molecolare: 289.240 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 289.059 Da
• Monoisotopic Mass: 289.059 Da
• Topological Polar Surface Area: 95.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 418.000
• 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