Ethyl 2-oxo-1,2-dihydropyrimidine-5-carboxylate hydrobromide - ≥95% , CAS No.91978-81-3

CAS: 91978-81-3 Cat. No.: E999273 PubChem CID: 70057854

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CNC(=O)N=C1.Br
• IUPAC Name: ethyl 2-oxo-1H-pyrimidine-5-carboxylate;hydrobromide
• InChIKey: YORBZXGYPBSNOH-UHFFFAOYSA-N
• INCHI: 1S/C7H8N2O3.BrH/c1-2-12-6(10)5-3-8-7(11)9-4-5;/h3-4H,2H2,1H3,(H,8,9,11);1H
• Isomeric SMILES: CCOC(=O)C1=CNC(=O)N=C1.Br
• Alternate CAS: 91978-81-3
• PubChem CID: 70057854

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidones
• Alternative Parents: Hydropyrimidines Quaternary ammonium salts Enoate esters Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organic zwitterions Organic oxides Organic bromide salts Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Pyrimidone - Hydropyrimidine - 1,2-dihydropyrimidine - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Quaternary ammonium salt - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carbonyl group - Organic zwitterion - Organic salt - Organooxygen compound - Organonitrogen compound - Organic bromide salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidones. These are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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: 249.060 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 247.98 Da
• Monoisotopic Mass: 247.98 Da
• Topological Polar Surface Area: 67.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 268.000
• 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: 2

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