Ethyl 2-(2-Methoxy-5-pyrimidinyl)-2-oxoacetate - ≥95% , CAS No.1346597-52-1

CAS: 1346597-52-1 Cat. No.: E734822 Molecular Weight: 210.19 PubChem CID: 70700863

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Product Properties

• ALogP: 0.6

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(=O)C1=CN=C(N=C1)OC
• IUPAC Name: ethyl 2-(2-methoxypyrimidin-5-yl)-2-oxoacetate
• InChIKey: BENZQDKAHBKPQM-UHFFFAOYSA-N
• INCHI: 1S/C9H10N2O4/c1-3-15-8(13)7(12)6-4-10-9(14-2)11-5-6/h4-5H,3H2,1-2H3
• Isomeric SMILES: CCOC(=O)C(=O)C1=CN=C(N=C1)OC
• PubChem CID: 70700863
• Molecular Weight: 210.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones
• Direct Parent: Aryl ketones
• Alternative Parents: Alkyl aryl ethers Pyrimidines and pyrimidine derivatives Alpha-keto acids and derivatives Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl ketone - Alkyl aryl ether - Alpha-keto acid - Keto acid - Pyrimidine - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Ether - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl ketones. These are organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl 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

Chemical and Physical Properties

• Molecular Weight: 210.190 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 210.064 Da
• Monoisotopic Mass: 210.064 Da
• Topological Polar Surface Area: 78.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 236.000
• 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