4-Aminopyrimidine-5-carboxylic Acid Ethyl Ester - ≥97% , CAS No.65195-35-9

CAS: 65195-35-9 Cat. No.: A342795 Molecular Weight: 167.17

GRADE & PURITY ≥97%

Synonyms

4-Aminopyrimidine-5-carboxylic acid ethyl ester | AMY15849 | SCHEMBL1964549 | AKOS006229477 | 4-amino-5-ethoxycarbonylpyrimidine | 5-Pyrimidinecarboxylic acid, 4-amino-, ethyl ester | A867711 | SB57390 | EN300-6510877 | ethyl4-aminopyrimidine-5-carboxylat

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Synonyms

4-Aminopyrimidine-5-carboxylic acid ethyl ester | AMY15849 | SCHEMBL1964549 | AKOS006229477 | 4-amino-5-ethoxycarbonylpyrimidine | 5-Pyrimidinecarboxylic acid, 4-amino-, ethyl ester | A867711 | SB57390 | EN300-6510877 | ethyl4-aminopyrimidine-5-carboxylat

Specifications & Purity

≥97%

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488198108
• Canonical Smiles: CCOC(=O)C1=CN=CN=C1N
• IUPAC Name: ethyl 4-aminopyrimidine-5-carboxylate
• InChIKey: OBBDJDIJXFWRJK-UHFFFAOYSA-N
• INCHI: 1S/C7H9N3O2/c1-2-12-7(11)5-3-9-4-10-6(5)8/h3-4H,2H2,1H3,(H2,8,9,10)
• Isomeric SMILES: CCOC(=O)C1=CN=CN=C1N
• Molecular Weight: 167.17
• Reaxy-Rn: 608517
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=608517&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: Aminopyrimidines and derivatives Imidolactams Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Azacyclic compounds Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine-5-carboxylic acid - Aminopyrimidine - Imidolactam - Vinylogous amide - Heteroaromatic compound - Carboxylic acid ester - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Amine - Organic oxide - Organic oxygen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - 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

• Sensitivity: Light sensitive
• Molecular Weight: 167.170 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 167.069 Da
• Monoisotopic Mass: 167.069 Da
• Topological Polar Surface Area: 78.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 163.000
• 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