4-Chloro-2-(methylthio)pyrimidine - ≥98% , CAS No.49844-90-8

CAS: 49844-90-8 Cat. No.: C123212 Molecular Weight: 160.62 Beilstein Registry Number: 118042 EC Number: 256-500-6

GRADE & PURITY ≥98%

Synonyms

DTXSID60198114 | 4-Chloro-2-(methylthio)pyrimidine | 4-chloro-2-(methylthio)pyrimidine;4-CHLORO-2-METHYLSULFANYLPYRIMIDINE | PS-5742 | 2,5-dimethoxy-4-ethylthiophenethylamine | 6-Chloro-2-methylthiopyrimidine | SCHEMBL18947 | 2-methylthio-4-chloro pyrimid

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Building block used in medicinal chemistry synthesis.

application：

4-Chloro-2-methylthiopyrimidine was used in the total synthesis of the marine alkaloid variolin B1 and 2-hydroxy-4-pyrimidinecarboxylic acid. It was used in the synthesis of 2,4-disubstituted pyrimidines, a novel class of KDR kinase inhibitors. It was used as building block in medicinal chemistry synthesis. 

Specifications

Synonyms

DTXSID60198114 | 4-Chloro-2-(methylthio)pyrimidine | 4-chloro-2-(methylthio)pyrimidine;4-CHLORO-2-METHYLSULFANYLPYRIMIDINE | PS-5742 | 2, 5-dimethoxy-4-ethylthiophenethylamine | 6-Chloro-2-methylthiopyrimidine | SCHEMBL18947 | 2-methylthio-4-chloro pyrimid

Specifications & Purity

≥98%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CSC1=NC=CC(=N1)Cl
• IUPAC Name: 4-chloro-2-methylsulfanylpyrimidine
• InChIKey: DFOHHQRGDOQMKG-UHFFFAOYSA-N
• INCHI: 1S/C5H5ClN2S/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3
• Isomeric SMILES: CSC1=NC=CC(=N1)Cl
• WGK Germany: 3
• Molecular Weight: 160.62
• Beilstein: 118042
• Reaxy-Rn: 118042
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=118042&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Halopyrimidines Alkylarylthioethers Aryl chlorides Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Halopyrimidine - Alkylarylthioether - Aryl chloride - Aryl halide - Pyrimidine - Heteroaromatic compound - Azacycle - Sulfenyl compound - Organoheterocyclic compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.
• 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: Not miscible or difficult to mix in water.
• Sensitivity: Moisture Sensitive；air sensitive；Heat sensitive
• Refractive Index: 1.6 00
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 101 °C
• Boil Point(°C): 139-140°C/36 mmHg
• Melt Point(°C): -2°C
• Molecular Weight: 160.630 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 159.986 Da
• Monoisotopic Mass: 159.986 Da
• Topological Polar Surface Area: 51.100 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 91.000
• 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