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    CAS-3173-53-3

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: Isocyanatocyclohexane, 3173-53-3, Cyclohexane, isocyanato-, Cyclohexylisocyanate, Isocyanato-cyclohexane, Isocyanic acid, cyclohexyl ester
    Molecular Formula
    C7H11NO
    Molecular Weight
    125.17  g/mol
    InChI Key
    KQWGXHWJMSMDJJ-UHFFFAOYSA-N
    FDA UNII
    T699595BLW
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    isocyanatocyclohexane
    2.1.2 InChI
    InChI=1S/C7H11NO/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2
    2.1.3 InChI Key
    KQWGXHWJMSMDJJ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1CCC(CC1)N=C=O
    2.2 Other Identifiers
    2.2.1 UNII
    T699595BLW
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Cyclohexylisocyanate

    2.3.2 Depositor-Supplied Synonyms

    1. Isocyanatocyclohexane

    2. 3173-53-3

    3. Cyclohexane, Isocyanato-

    4. Cyclohexylisocyanate

    5. Isocyanato-cyclohexane

    6. Isocyanic Acid, Cyclohexyl Ester

    7. Nsc 87419

    8. Chebi:136604

    9. T699595blw

    10. Nsc-87419

    11. Chi

    12. Einecs 221-639-3

    13. Un2488

    14. Unii-t699595blw

    15. Ai3-28283

    16. Isocyanic Acid Cyclohexyl Ester

    17. Hsdb 8037

    18. Cyclohexyl-isocyanate

    19. Socyanato-cyclohexane

    20. Isocyanato Cyclohexane

    21. 1-isocyanato Cyclohexane

    22. Dsstox_cid_5464

    23. Epitope Id:120375

    24. Ec 221-639-3

    25. Schembl8620

    26. Cyclohexyl Isocyanate, 98%

    27. Dsstox_rid_77796

    28. Dsstox_gsid_25464

    29. Chembl26886

    30. Cyclohexyl Isocyanate; >99%

    31. Dtxsid8025464

    32. Cyclohexyl Ester Of Isocyanic Acid

    33. Amy37189

    34. Nsc87419

    35. Zinc1562082

    36. Tox21_200234

    37. Mfcd00003840

    38. Stl146740

    39. Akos000119299

    40. Ab00329

    41. Un 2488

    42. Ncgc00090947-01

    43. Ncgc00090947-02

    44. Ncgc00090947-03

    45. Ncgc00257788-01

    46. Ls-13297

    47. Cas-3173-53-3

    48. Cyclohexyl Isocyanate [un2488] [poison]

    49. Ft-0624229

    50. I0122

    51. E78839

    52. A820971

    53. Q1147530

    54. F2190-0543

    55. Isocyanatocyclohexane Isocyanic Acid Cyclohexyl Ester Chi

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 125.17 g/mol
    Molecular Formula C7H11NO
    XLogP32.8
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count1
    Exact Mass125.084063974 g/mol
    Monoisotopic Mass125.084063974 g/mol
    Topological Polar Surface Area29.4 Ų
    Heavy Atom Count9
    Formal Charge0
    Complexity121
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 Mechanism of Action

    ... Preincubation of BCNU, CCNU, and methyl-CCNU with calmodulin produced a concentration-dependent inhibition of in vitro calmodulin activity expressed as stimulation of cyclic nucleotide phosphodiesterase. Cyclohexylisocyanate produced a similar inhibition. ...

    PMID:2982510 Harrison SD Jr et al; Cancer Chemother Pharmacol 14 (2): 146-9 (1985)