2,6-Dichloro-3H-pyrimidin-4-one - ≥98% , CAS No.120977-94-8

CAS: 120977-94-8 Cat. No.: D586603 Molecular Weight: 164.98

GRADE & PURITY ≥98%

Synonyms

MFCD00955562 | 2,6-Dichloro-3H-pyrimidin-4-one | 2,4-DICHLORO-6-(HYDROXY)PYRIMIDINE | 2,6-dichloro-pyrimidin-4-ol | 2,6-DICHLOROPYRIMIDIN-4-OL | AKOS015920085 | SY240655 | SCHEMBL7661837 | MFCD14560543 | DTXSID70396205 | FT-0707081 | AKOS006333863 | 2,4-d

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

MFCD00955562 | 2, 6-Dichloro-3H-pyrimidin-4-one | 2, 4-DICHLORO-6-(HYDROXY)PYRIMIDINE | 2, 6-dichloro-pyrimidin-4-ol | 2, 6-DICHLOROPYRIMIDIN-4-OL | AKOS015920085 | SY240655 | SCHEMBL7661837 | MFCD14560543 | DTXSID70396205 | FT-0707081 | AKOS006333863 | 2, 4-d

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=C(N=C(NC1=O)Cl)Cl
• IUPAC Name: 2,4-dichloro-1H-pyrimidin-6-one
• InChIKey: PVXOAKRQJOOIQX-UHFFFAOYSA-N
• INCHI: 1S/C4H2Cl2N2O/c5-2-1-3(9)8-4(6)7-2/h1H,(H,7,8,9)
• Isomeric SMILES: C1=C(N=C(NC1=O)Cl)Cl
• Alternate CAS: 120977-94-8
• Molecular Weight: 164.98
• Reaxy-Rn: 6386950
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6386950&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidones
• Alternative Parents: 2-halopyrimidines Hydropyrimidines Aryl chlorides Vinylogous halides Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Halopyrimidine - Pyrimidone - 2-halopyrimidine - Aryl chloride - Aryl halide - Hydropyrimidine - Vinylogous amide - Vinylogous halide - Heteroaromatic compound - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidones. These are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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: 164.970 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 163.954 Da
• Monoisotopic Mass: 163.954 Da
• Topological Polar Surface Area: 41.500 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 209.000
• 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