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    CAS 6631-94-3

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 2-acetylphenothiazine, 6631-94-3, Ml171, Ethanone, 1-(10h-phenothiazin-2-yl)-, Methyl phenothiazin-2-yl ketone, Ml 171
    Molecular Formula
    C14H11NOS
    Molecular Weight
    241.31  g/mol
    InChI Key
    JWGBOHJGWOPYCL-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-(10H-phenothiazin-2-yl)ethanone
    2.1.2 InChI
    InChI=1S/C14H11NOS/c1-9(16)10-6-7-14-12(8-10)15-11-4-2-3-5-13(11)17-14/h2-8,15H,1H3
    2.1.3 InChI Key
    JWGBOHJGWOPYCL-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. 2-acetylphenothiazine

    2. 2-apt Compound

    3. Ml171

    2.2.2 Depositor-Supplied Synonyms

    1. 2-acetylphenothiazine

    2. 6631-94-3

    3. Ml171

    4. Ethanone, 1-(10h-phenothiazin-2-yl)-

    5. Methyl Phenothiazin-2-yl Ketone

    6. Ml 171

    7. 2-acetylphenothiazine;2-apt

    8. Mls000047624

    9. 2-acetylphenothiazine (ml171)

    10. 3-acetylphenothiazine

    11. 1-(10h-phenothiazin-2-yl)ethan-1-one

    12. Smr000033635

    13. Sr-01000597201

    14. Nsc57951

    15. Einecs 229-626-4

    16. Unii-8dee7h3xab

    17. 8dee7h3xab

    18. 2-acetyl-10h-phenothiazine

    19. 2-acetylphenothiazine, 95%

    20. Cid_81131

    21. Mls003166900

    22. Bidd:gt0700

    23. Schembl342449

    24. Chembl407734

    25. Bdbm42323

    26. Chebi:92473

    27. Dtxsid20216525

    28. Hms2301e19

    29. Hms3869j13

    30. Zinc119687

    31. Mfcd00005017

    32. Nsc 57951

    33. Nsc-57951

    34. Nsc169669

    35. S5304

    36. Stk301831

    37. Akos000119447

    38. Bs-4506

    39. Ccg-266883

    40. Nsc 169669

    41. Nsc-169669

    42. 1-(10h-phenothiazin-2-yl)ethanone #

    43. Ac-11153

    44. Ac-33136

    45. Hy-12805

    46. Db-020348

    47. Cs-0012526

    48. Ft-0610945

    49. 631a943

    50. A867484

    51. Ak-968/41128722

    52. Sr-01000597201-1

    53. Sr-01000597201-3

    54. Sr-01000597201-4

    55. Sr-01000597201-6

    56. Q27164209

    57. Z256709112

    58. 2-acetylphenothiazine; Methyl Phenothiazin-2-yl Ketone; Labotest-bb Lt00012652; 2-acetyl-phenothiazine

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 241.31 g/mol
    Molecular Formula C14H11NOS
    XLogP33.8
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count1
    Exact Mass241.05613515 g/mol
    Monoisotopic Mass241.05613515 g/mol
    Topological Polar Surface Area54.4 Ų
    Heavy Atom Count17
    Formal Charge0
    Complexity307
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1