4,6-Dichloro-2-(methylthio)pyrimidine-5-carboxylic acid - ≥97% , CAS No.313339-35-4

CAS: 313339-35-4 Cat. No.: D169496 Molecular Weight: 239.08 EC Number: 687-012-5

GRADE & PURITY ≥97%

Synonyms

4,6-Dichloro-2-(methylthio)pyrimidine-5-carboxylicAcid | AMY20324 | DS-10557 | 4,6-Dichloro-2-(methylthio)pyrimidine-5-carboxylic acid | EN300-113767 | AKOS015920309 | C6H4Cl2N2O2S | DTXSID40622068 | 4,6-dichloro-5-carboxy-2-methylthiopyrimidine | 4,6-dic

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4, 6-Dichloro-2-(methylthio)pyrimidine-5-carboxylicAcid | AMY20324 | DS-10557 | 4, 6-Dichloro-2-(methylthio)pyrimidine-5-carboxylic acid | EN300-113767 | AKOS015920309 | C6H4Cl2N2O2S | DTXSID40622068 | 4, 6-dichloro-5-carboxy-2-methylthiopyrimidine | 4, 6-dic

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504769137
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769137
• Canonical Smiles: CSC1=NC(=C(C(=N1)Cl)C(=O)O)Cl
• IUPAC Name: 4,6-dichloro-2-methylsulfanylpyrimidine-5-carboxylic acid
• InChIKey: LUCAXEBLTQAMHS-UHFFFAOYSA-N
• INCHI: 1S/C6H4Cl2N2O2S/c1-13-6-9-3(7)2(5(11)12)4(8)10-6/h1H3,(H,11,12)
• Isomeric SMILES: CSC1=NC(=C(C(=N1)Cl)C(=O)O)Cl
• WGK Germany: 3
• Molecular Weight: 239.08
• Reaxy-Rn: 9906937
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9906937&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 Sulfenyl compounds Carboxylic acids Azacyclic 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 halide - Aryl chloride - Heteroaromatic compound - Vinylogous halide - Carboxylic acid derivative - Carboxylic acid - Thioether - Sulfenyl compound - Azacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organosulfur compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - 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

• Melt Point(°C): 159-163°C
• Molecular Weight: 239.080 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 237.937 Da
• Monoisotopic Mass: 237.937 Da
• Topological Polar Surface Area: 88.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 195.000
• 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