ethyl 2-chloro-5-fluoro-pyrimidine-4-carboxylate - ≥97% , CAS No.1246632-85-8

CAS: 1246632-85-8 Cat. No.: E681473 Molecular Weight: 204.58 EC Number: 866-079-6 PubChem CID: 117902240

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=NC(=NC=C1F)Cl
• IUPAC Name: ethyl 2-chloro-5-fluoropyrimidine-4-carboxylate
• InChIKey: YGHPIVLSUXRHNF-UHFFFAOYSA-N
• INCHI: 1S/C7H6ClFN2O2/c1-2-13-6(12)5-4(9)3-10-7(8)11-5/h3H,2H2,1H3
• Isomeric SMILES: CCOC(=O)C1=NC(=NC=C1F)Cl
• PubChem CID: 117902240
• Molecular Weight: 204.58

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: Fatty acid esters 2-halopyrimidines Vinylogous halides Secondary ketimines Heteroaromatic compounds Carboxylic acid esters Vinyl fluorides Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Fluoroalkenes Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine-6-carboxylic acid - 2-halopyrimidine - Halopyrimidine - Fatty acid ester - Fatty acyl - Heteroaromatic compound - Vinylogous halide - Secondary ketimine - Carboxylic acid ester - Azacycle - Fluoroalkene - Haloalkene - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Vinyl halide - Vinyl fluoride - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen 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

• Molecular Weight: 204.580 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 204.01 Da
• Monoisotopic Mass: 204.01 Da
• Topological Polar Surface Area: 52.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 193.000
• 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