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    Sephin1

    DEVELOPMENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 13098-73-2, 951441-04-6, Sephin-1, C8h9cln4, Sephin 1, (e/z)-icerguastat
    Molecular Formula
    C8H9ClN4
    Molecular Weight
    196.64  g/mol
    InChI Key
    PDWJALXSRRSUHR-LFYBBSHMSA-N
    FDA UNII
    9M998304JB
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[(E)-(2-chlorophenyl)methylideneamino]guanidine
    2.1.2 InChI
    InChI=1S/C8H9ClN4/c9-7-4-2-1-3-6(7)5-12-13-8(10)11/h1-5H,(H4,10,11,13)/b12-5+
    2.1.3 InChI Key
    PDWJALXSRRSUHR-LFYBBSHMSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C(=C1)C=NN=C(N)N)Cl
    2.1.5 Isomeric SMILES
    C1=CC=C(C(=C1)/C=N/N=C(N)N)Cl
    2.2 Other Identifiers
    2.2.1 UNII
    9M998304JB
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Selective Inhibitor Of A Holophosphatase 1

    2.3.2 Depositor-Supplied Synonyms

    1. 13098-73-2

    2. 951441-04-6

    3. Sephin-1

    4. C8h9cln4

    5. Sephin 1

    6. (e/z)-icerguastat

    7. 2-[(e)-(2-chlorophenyl)methylideneamino]guanidine

    8. (e)-2-(2-chlorobenzylidene)hydrazinecarboximidamide

    9. Ifb-088

    10. Nsc 65390

    11. Nsc-65390

    12. 9m998304jb

    13. Guanidine, ((o-chlorobenzylidene)amino)-

    14. 2-(2-chlorobenzylidene)hydrazinecarboximidamide

    15. 2-((2-chlorophenyl)methylene)hydrazinecarboximidamide

    16. Hydrazinecarboximidamide, 2-((2-chlorophenyl)methylene)-

    17. Hydrazinecarboximidamide, 2-[(2-chlorophenyl)methylene]-

    18. (2e)-2-((2-chlorophenyl)methylene)hydrazinecarboximidamide

    19. Icerguastat

    20. Nsc65390

    21. Icerguastat [inn]

    22. Icerguastat [who-dd]

    23. Mls000722793

    24. (2e)-2-(2-chlorobenzylidene)hydrazinecarboximidamide

    25. Schembl5460773

    26. Chembl2365743

    27. Schembl15884162

    28. Unii-9m998304jb

    29. Sephin1, >=95% (hplc)

    30. Bnb44104

    31. Ex-a5307

    32. S6391

    33. Zinc31647611

    34. Akos001595395

    35. Ncgc00421818-01

    36. Hy-18956

    37. Smr000304789

    38. Selective Inhibitor Of A Holophosphatase 1

    39. Cs-0014677

    2.4 Create Date
    2006-10-23
    3 Chemical and Physical Properties
    Molecular Weight 196.64 g/mol
    Molecular Formula C8H9ClN4
    XLogP31.1
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count2
    Exact Mass196.0515740 g/mol
    Monoisotopic Mass196.0515740 g/mol
    Topological Polar Surface Area76.8 Ų
    Heavy Atom Count13
    Formal Charge0
    Complexity210
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1