Cas no 89967-39-5 (3-Isoxazolecarboxylic acid, 5-pentyl-)

3-Isoxazolecarboxylic acid, 5-pentyl- structure
89967-39-5 structure
Product Name:3-Isoxazolecarboxylic acid, 5-pentyl-
CAS No:89967-39-5
MF:C9H13NO3
MW:183.204422712326
CID:584565
PubChem ID:13153556
Update Time:2025-04-19

3-Isoxazolecarboxylic acid, 5-pentyl- Chemical and Physical Properties

Names and Identifiers

    • 3-Isoxazolecarboxylic acid, 5-pentyl-
    • 5-pentyl-1,2-oxazole-3-carboxylic acid
    • 89967-39-5
    • 5-Pentylisoxazole-3-carboxylic acid
    • WCZXKMNWORSJGL-UHFFFAOYSA-N
    • DTXSID90522564
    • SCHEMBL4016809
    • Inchi: 1S/C9H13NO3/c1-2-3-4-5-7-6-8(9(11)12)10-13-7/h6H,2-5H2,1H3,(H,11,12)
    • InChI Key: WCZXKMNWORSJGL-UHFFFAOYSA-N
    • SMILES: O1C(=CC(C(=O)O)=N1)CCCCC

Computed Properties

  • Exact Mass: 183.08954328g/mol
  • Monoisotopic Mass: 183.08954328g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 5
  • Complexity: 172
  • 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: 2.6
  • Topological Polar Surface Area: 63.3?2
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