Ethyl 4-Chloro-2-(methylthio)pyrimidine-5-carboxylate - ≥98% , CAS No.5909-24-0

CAS: 5909-24-0 Cat. No.: E123207 Molecular Weight: 232.69 Beilstein Registry Number: 25(4)1200 EC Number: 227-619-0

GRADE & PURITY ≥98%

Synonyms

GEO-01330 | 2,2'-Dimethoxybenzoin | ethyl-4-chloro-2-methylthio-5-pyrimidine-carboxylate | 4-CHLORO-2-METHYLTHIO-5-CARBETHOXYPYRIMIDINE | 4-Chloro-2-(methylthio)pyrimidine-5-carboxylic Acid Ethyl Ester | 4-CHLORO-2-METHANETHIOPYRIMIDINE-5-CARBOXYLIC ACID

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

application：

Ethyl 4-chloro-2-methylthio-5-pyrimidinecarboxylate was used in the synthesis of pyrimidinopyridones, potential inhibitors of the FMS tyrosine kinase.

Specifications

Synonyms

GEO-01330 | 2, 2'-Dimethoxybenzoin | ethyl-4-chloro-2-methylthio-5-pyrimidine-carboxylate | 4-CHLORO-2-METHYLTHIO-5-CARBETHOXYPYRIMIDINE | 4-Chloro-2-(methylthio)pyrimidine-5-carboxylic Acid Ethyl Ester | 4-CHLORO-2-METHANETHIOPYRIMIDINE-5-CARBOXYLIC ACID

Specifications & Purity

≥98%

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

≥98%

Names and Identifiers

• Pubchem Sid: 504755432
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755432
• Canonical Smiles: CCOC(=O)C1=CN=C(N=C1Cl)SC
• IUPAC Name: ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate
• InChIKey: SNNHLSHDDGJVDM-UHFFFAOYSA-N
• INCHI: 1S/C8H9ClN2O2S/c1-3-13-7(12)5-4-10-8(14-2)11-6(5)9/h4H,3H2,1-2H3
• Isomeric SMILES: CCOC(=O)C1=CN=C(N=C1Cl)SC
• WGK Germany: 3
• Molecular Weight: 232.69
• Beilstein: 25(4)1200
• Reaxy-Rn: 158102
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=158102&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: Halopyrimidines Alkylarylthioethers Aryl chlorides Vinylogous halides Heteroaromatic compounds Carboxylic acid esters Sulfenyl compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine-5-carboxylic acid - Aryl thioether - Halopyrimidine - Alkylarylthioether - Aryl chloride - Aryl halide - Vinylogous halide - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Sulfenyl compound - Thioether - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organosulfur compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen 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

• Boil Point(°C): 132°C/0.4mmHg
• Melt Point(°C): 62°C
• Molecular Weight: 232.690 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 232.007 Da
• Monoisotopic Mass: 232.007 Da
• Topological Polar Surface Area: 77.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 206.000
• 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