Cas no 104680-31-1 (methyl 4-chlorocinnoline-3-carboxylate)

methyl 4-chlorocinnoline-3-carboxylate structure
104680-31-1 structure
Product Name:methyl 4-chlorocinnoline-3-carboxylate
CAS No:104680-31-1
MF:C10H7ClN2O2
MW:222.627781152725
CID:1097402
PubChem ID:20187472
Update Time:2025-04-20

methyl 4-chlorocinnoline-3-carboxylate Chemical and Physical Properties

Names and Identifiers

    • 4-chloro-3-Cinnolinecarboxylic acid methyl ester
    • methyl 4-chlorocinnoline-3-carboxylate
    • EN300-74673
    • G60227
    • methyl4-chlorocinnoline-3-carboxylate
    • SCHEMBL1123455
    • AKOS026729943
    • DB-195537
    • PMXSNEURQGNVGW-UHFFFAOYSA-N
    • 104680-31-1
    • Inchi: 1S/C10H7ClN2O2/c1-15-10(14)9-8(11)6-4-2-3-5-7(6)12-13-9/h2-5H,1H3
    • InChI Key: PMXSNEURQGNVGW-UHFFFAOYSA-N
    • SMILES: ClC1=C(C(=O)OC)N=NC2C=CC=CC=21

Computed Properties

  • Exact Mass: 222.01971
  • Monoisotopic Mass: 222.02
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 2
  • Complexity: 250
  • 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
  • Topological Polar Surface Area: 52.1A^2
  • XLogP3: 2

Experimental Properties

  • PSA: 52.08
  • LogP: 2.06980

methyl 4-chlorocinnoline-3-carboxylate Security Information

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