6-Chloro-3-methylpyrimidin-4(3H)-one - ≥98% , CAS No.101079-62-3

CAS: 101079-62-3 Cat. No.: C189310 Molecular Weight: 144.56 EC Number: 876-335-9

GRADE & PURITY ≥98%

Synonyms

DS-1224 | A897246 | DTXSID40402428 | IRYLYRQCDCQZHE-UHFFFAOYSA-N | 6-CHLORO-3-METHYL-3,4-DIHYDROPYRIMIDIN-4-ONE | F2199-0498 | 6-Chloro-3-methylpyrimidin-4(3H)-one | SY107818 | MFCD00955650 | 6-chloro-3-methylpyrimidin-4-one; | MB01596 | 6-chloro-3-methyl

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

DS-1224 | A897246 | DTXSID40402428 | IRYLYRQCDCQZHE-UHFFFAOYSA-N | 6-CHLORO-3-METHYL-3, 4-DIHYDROPYRIMIDIN-4-ONE | F2199-0498 | 6-Chloro-3-methylpyrimidin-4(3H)-one | SY107818 | MFCD00955650 | 6-chloro-3-methylpyrimidin-4-one; | MB01596 | 6-chloro-3-methyl

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: CN1C=NC(=CC1=O)Cl
• IUPAC Name: 6-chloro-3-methylpyrimidin-4-one
• InChIKey: IRYLYRQCDCQZHE-UHFFFAOYSA-N
• INCHI: 1S/C5H5ClN2O/c1-8-3-7-4(6)2-5(8)9/h2-3H,1H3
• Isomeric SMILES: CN1C=NC(=CC1=O)Cl
• Molecular Weight: 144.56
• Reaxy-Rn: 775409
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=775409&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: Halopyrimidines
• Alternative Parents: Pyrimidones Hydropyrimidines Aryl chlorides Vinylogous halides Heteroaromatic compounds Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Halopyrimidine - Pyrimidone - Aryl chloride - Aryl halide - Hydropyrimidine - Heteroaromatic compound - Vinylogous halide - Lactam - Azacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as halopyrimidines. These are aromatic compounds containing a halogen atom linked to a pyrimidine ring. 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: 144.560 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 144.009 Da
• Monoisotopic Mass: 144.009 Da
• Topological Polar Surface Area: 32.700 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 197.000
• 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