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    CAS 253168-94-4

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 253168-94-4, 3-ethoxy-4-methoxy-alpha-[(methylsulfonyl)methyl]-benzenemethanamine, 2-(3-ethoxy-4-methoxyphenyl)-1-(methylsulfonyl)eth-2-ylamine, 1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine, 1-(3-ethoxy-4-methoxy-phenyl)-2-methanesulfonyl-ethylamine, 1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethan-1-amine
    Molecular Formula
    C12H19NO4S
    Molecular Weight
    273.35  g/mol
    InChI Key
    BXUJVINGXQGNFD-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine
    2.1.2 InChI
    InChI=1S/C12H19NO4S/c1-4-17-12-7-9(5-6-11(12)16-2)10(13)8-18(3,14)15/h5-7,10H,4,8,13H2,1-3H3
    2.1.3 InChI Key
    BXUJVINGXQGNFD-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCOC1=C(C=CC(=C1)C(CS(=O)(=O)C)N)OC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 253168-94-4

    2. 3-ethoxy-4-methoxy-alpha-[(methylsulfonyl)methyl]-benzenemethanamine

    3. 2-(3-ethoxy-4-methoxyphenyl)-1-(methylsulfonyl)eth-2-ylamine

    4. 1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine

    5. 1-(3-ethoxy-4-methoxy-phenyl)-2-methanesulfonyl-ethylamine

    6. 1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethan-1-amine

    7. 1-(3-ethoxy-4-methoxyphenyl)-2-methanesulfonylethan-1-amine

    8. (r)-1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethylamine

    9. Mfcd22677268

    10. Apremilast Intermediate

    11. Schembl302947

    12. Amy38842

    13. Bcp10011

    14. Bcp28135

    15. Cs-m2886

    16. Benzenemethanamine, 3-ethoxy-4-methoxy-a-[(methylsulfonyl)methyl]-

    17. Mfcd27665207

    18. Akos024255715

    19. Fk-0724

    20. Pb43142

    21. Ac-30407

    22. Da-31197

    23. Sy109091

    24. Sy113286

    25. E1381

    26. Ft-0737867

    27. A854788

    28. 1-(3-ethoxy-4-methoxyphenyl)-methylsulfonylethylamine

    29. 1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethylamine

    30. 1-(3-ethoxy-4-methoxyphenyl) -2-methylsulfonylethylamine

    31. 1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl Amine

    32. 3-ethoxy-4-methoxy-?-[(methylsulfonyl)methyl]benzenemethanamine

    33. 2-(3-ethoxy-4-methoxyphenyl)-1-(methanesulfonyl)-eth-2-ylamine

    34. 2-(3-ethoxy-4-methoxyphenyl)-1-(methylsulphonyl)-eth-2-ylamine

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 273.35 g/mol
    Molecular Formula C12H19NO4S
    XLogP30.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count6
    Exact Mass273.10347926 g/mol
    Monoisotopic Mass273.10347926 g/mol
    Topological Polar Surface Area87 Ų
    Heavy Atom Count18
    Formal Charge0
    Complexity339
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1