2,4-Dichloropyrimidine-5-carboxamide - ≥97% , CAS No.1240390-28-6

CAS: 1240390-28-6 Cat. No.: D166665 Molecular Weight: 192 EC Number: 826-976-5

GRADE & PURITY ≥97%

Synonyms

BBL102054 | AKOS015998630 | OACCNUGECQQVLB-UHFFFAOYSA-N | SB57528 | SY034185 | 5-Pyrimidinecarboxamide, 2,4-dichloro- | 2,4-dichloro-5-pyrimidinecarboxamide | 2,4-Dichloropyrimidine-5-carboxylicacidamide | SCHEMBL914000 | 5-aminocarbonyl-2,4-dichloropyrim

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

BBL102054 | AKOS015998630 | OACCNUGECQQVLB-UHFFFAOYSA-N | SB57528 | SY034185 | 5-Pyrimidinecarboxamide, 2, 4-dichloro- | 2, 4-dichloro-5-pyrimidinecarboxamide | 2, 4-Dichloropyrimidine-5-carboxylicacidamide | SCHEMBL914000 | 5-aminocarbonyl-2, 4-dichloropyrim

Specifications & Purity

≥97%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504768979
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768979
• Canonical Smiles: C1=C(C(=NC(=N1)Cl)Cl)C(=O)N
• IUPAC Name: 2,4-dichloropyrimidine-5-carboxamide
• InChIKey: OACCNUGECQQVLB-UHFFFAOYSA-N
• INCHI: 1S/C5H3Cl2N3O/c6-3-2(4(8)11)1-9-5(7)10-3/h1H,(H2,8,11)
• Isomeric SMILES: C1=C(C(=NC(=N1)Cl)Cl)C(=O)N
• Molecular Weight: 192
• Reaxy-Rn: 20624532
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20624532&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives
        • Level5 Pyrimidinecarboxylic acids and derivatives
          • Level6 Pyrimidinecarboxamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Pyrimidinecarboxylic acids and derivatives
• Direct Parent: Pyrimidinecarboxamides
• Alternative Parents: 2-halopyrimidines Aryl chlorides Vinylogous halides Heteroaromatic compounds Primary carboxylic acid amides Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidinecarboxamide - 2-halopyrimidine - Halopyrimidine - Aryl chloride - Aryl halide - Heteroaromatic compound - Vinylogous halide - Carboxamide group - Primary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidinecarboxamides. These are compounds containing a pyrimidine ring which bears a carboxamide.
• 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: Moisture sensitive
• Molecular Weight: 192.000 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 190.965 Da
• Monoisotopic Mass: 190.965 Da
• Topological Polar Surface Area: 68.900 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 166.000
• 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