Cas no 114173-36-3 (Benzeneacetic acid, a-hydroxy-,8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester)

Benzeneacetic acid, a-hydroxy-,8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester structure
114173-36-3 structure
Product Name:Benzeneacetic acid, a-hydroxy-,8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester
CAS No:114173-36-3
MF:C16H21NO3
MW:275.342844724655
CID:106200
PubChem ID:3623
Update Time:2025-04-18

Benzeneacetic acid, a-hydroxy-,8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester Chemical and Physical Properties

Names and Identifiers

    • Benzeneacetic acid, a-hydroxy-,8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester
    • Benzeneacetic acid, α-hydroxy-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester
    • homatropine
    • ZTVIKZXZYLEVOL-UHFFFAOYSA-N
    • Benzeneacetic acid, α-hydroxy-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester (9CI)
    • (.+/-.)-Homatropine
    • BDBM82370
    • CAS_87-00-3
    • NSC60600
    • AKOS005605558
    • Homoatropine
    • NCGC00015489-06
    • SCHEMBL23970
    • (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate
    • Tropine, mandelate
    • Homotropine
    • NCGC00162198-01
    • 8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-hydroxy-2-phenylacetate
    • 1.alpha.H,5.alpha.H-Tropan-3-.alpha.-ol, mandelate
    • 114173-36-3
    • Benzeneacetic acid, .alpha.-hydroxy-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, endo-(.+/-.)-
    • Mandelytropeine
    • SDCCGSBI-0050574.P003
    • Mandelyltropeine
    • Lopac0_000592
    • CHEMBL1237117
    • SR-01000075900-6
    • NCI60_004650
    • CCG-204681
    • FT-0603300
    • 3.alpha.-Hydroxy-1.alpha.H,5.alpha.H-tropanium mandelate (ester)
    • 8-Methyl-8-azabicyclo[3.2.1]oct-3-yl hydroxy(phenyl)acetate #
    • L000927
    • NCGC00015489-02
    • Mandelic acid, 3d-tropanyl ester
    • NCGC00015489-03
    • 8-Methyl-8-azabicyclo[3.2.1]octan-3-yl hydroxy(phenyl)acetate
    • NSC_5821
    • 8-Methyl-8-azabicyclo[3.2.1]oct-3-yl hydroxy(phenyl)acetate
    • Homatropin
    • NSC-60600
    • DTXSID60858968
    • NS00127348
    • Inchi： 1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3
    • InChI Key： ZTVIKZXZYLEVOL-UHFFFAOYSA-N
    • SMILES： O(C(C(C1C=CC=CC=1)O)=O)C1CC2CCC(C1)N2C

Computed Properties

  • Exact Mass: 275.15223
  • Monoisotopic Mass: 275.15214353g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 20
  • Rotatable Bond Count: 4
  • Complexity: 340
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 3
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.9
  • Topological Polar Surface Area: 49.8?2

Experimental Properties

  • PSA: 49.77

Benzeneacetic acid, a-hydroxy-,8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester Related Literature

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