Cas no 110100-01-1 (1-Pentanone, 1-(2-chloro-5-pyrimidinyl)-)

1-Pentanone, 1-(2-chloro-5-pyrimidinyl)- structure
110100-01-1 structure
Product Name:1-Pentanone, 1-(2-chloro-5-pyrimidinyl)-
CAS No:110100-01-1
MF:C9H11ClN2O
MW:198.649441003799
CID:1191022
PubChem ID:13715743
Update Time:2025-04-20

1-Pentanone, 1-(2-chloro-5-pyrimidinyl)- Chemical and Physical Properties

Names and Identifiers

    • 1-Pentanone, 1-(2-chloro-5-pyrimidinyl)-
    • DTXSID901273534
    • 110100-01-1
    • Inchi： 1S/C9H11ClN2O/c1-2-3-4-8(13)7-5-11-9(10)12-6-7/h5-6H,2-4H2,1H3
    • InChI Key： XDWDGQFSBAVMMG-UHFFFAOYSA-N
    • SMILES： ClC1=NC=C(C=N1)C(CCCC)=O

Computed Properties

  • Exact Mass: 198.05613
  • Monoisotopic Mass: 198.0559907g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 4
  • Complexity: 167
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2.2
  • Topological Polar Surface Area: 42.8?2

Experimental Properties

  • PSA: 42.85

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