Ethyl 4-hydroxypyrimidine-5-carboxylate - ≥97% , CAS No.4786-52-1

CAS: 4786-52-1 Cat. No.: E184698 Peso molecular: 168.2 Número EC: 838-072-8

GRADE & PURITY ≥97%

Synonyms

ethyl pyrimidin-6(1h)-one-5-carboxylate | F1967-1633 | 4,7-Methanoindan, hexahydro-, exo- | P-PHOS Ligands, (S)-p-phos- | Ethyl 6-oxo-1,6-dihydro-pyrimidine-5-carboxylate | ethyl 6-oxo-1,6-dihydropyrimidine-5-carboxylate | MFCD00194922 | Ethyl 4-hydroxy-p

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

ethyl pyrimidin-6(1h)-one-5-carboxylate | F1967-1633 | 4, 7-Methanoindan, hexahydro-, exo- | P-PHOS Ligands, (S)-p-phos- | Ethyl 6-oxo-1, 6-dihydro-pyrimidine-5-carboxylate | ethyl 6-oxo-1, 6-dihydropyrimidine-5-carboxylate | MFCD00194922 | Ethyl 4-hydroxy-p

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488186990
• Sonrisas canónicas: CCOC(=O)C1=CN=CNC1=O
• IUPAC Name: ethyl 6-oxo-1H-pyrimidine-5-carboxylate
• InChIKey: PLMIZYMXBHSARX-UHFFFAOYSA-N
• INCHI: 1S/C7H8N2O3/c1-2-12-7(11)5-3-8-4-9-6(5)10/h3-4H,2H2,1H3,(H,8,9,10)
• Isómeros SMILES: CCOC(=O)C1=CN=CNC1=O
• Peso molecular: 168.2
• Reaxy-Rn: 140654
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=140654&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Pyrimidinecarboxylic acids and derivatives
• Direct Parent: Pyrimidinecarboxylic acids
• Alternative Parents: Hydropyrimidine carboxylic acids and derivatives Pyrimidones Vinylogous amides Heteroaromatic compounds Lactams Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hydropyrimidine carboxylic acid derivative - Pyrimidine-5-carboxylic acid - Pyrimidone - Hydropyrimidine - Heteroaromatic compound - Vinylogous amide - Lactam - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 168.150 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 168.053 Da
• Monoisotopic Mass: 168.053 Da
• Topological Polar Surface Area: 67.800 Ų
• Heavy Atom Count: 12
• 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: 1