Ethyl Pyrimidine-4-carboxylate - ≥95% , CAS No.62846-82-6

CAS: 62846-82-6 Cat. No.: E156273 Molecular Weight: 152.15 EC Number: 811-040-0

GRADE & PURITY ≥95%

Synonyms

TS-02020 | FT-0650115 | AC-26659 | AKOS006327275 | 4-Pyrimidinecarboxylic acid, ethyl ester | A8680 | SCHEMBL917137 | 4-ethoxycarbonylpyrimidine | DTXSID30545651 | Ethyl 4-pyrimidinecarboxylate | ETHYL PYRIMIDINE-4-CARBOXYLATE | pyrimidine-6-carboxylic ac

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

TS-02020 | FT-0650115 | AC-26659 | AKOS006327275 | 4-Pyrimidinecarboxylic acid, ethyl ester | A8680 | SCHEMBL917137 | 4-ethoxycarbonylpyrimidine | DTXSID30545651 | Ethyl 4-pyrimidinecarboxylate | ETHYL PYRIMIDINE-4-CARBOXYLATE | pyrimidine-6-carboxylic ac

Specifications & Purity

≥95%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488198493
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488198493
• Canonical Smiles: CCOC(=O)C1=NC=NC=C1
• IUPAC Name: ethyl pyrimidine-4-carboxylate
• InChIKey: DWRWSNAREGLUHZ-UHFFFAOYSA-N
• INCHI: 1S/C7H8N2O2/c1-2-11-7(10)6-3-4-8-5-9-6/h3-5H,2H2,1H3
• Isomeric SMILES: CCOC(=O)C1=NC=NC=C1
• Molecular Weight: 152.15
• Reaxy-Rn: 129409
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=129409&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives
        • Level5 Pyrimidinecarboxylic acids and derivatives
          • Level6 Pyrimidinecarboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Pyrimidinecarboxylic acids and derivatives
• Direct Parent: Pyrimidinecarboxylic acids
• Alternative Parents: Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine-6-carboxylic acid - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidinecarboxylic acids. These are pyrimidines with a structure containing a carboxyl group attached to the pyrimidine ring.
• 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

• Solubility: Soluble in Methanol
• Sensitivity: Air Sensitive
• Flash Point(°C): 99 °C
• Boil Point(°C): 160°C/88mmHg(lit.)
• Melt Point(°C): 39 °C
• Molecular Weight: 152.150 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 152.059 Da
• Monoisotopic Mass: 152.059 Da
• Topological Polar Surface Area: 52.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 138.000
• 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