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    CAS 1256584-73-2

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    CAS 1256584-73-2
    Also known as: 1256584-73-2, Mfcd22571222, 4-ethyl-3-iodo-alpha,alpha-dimethylbenzeneacetic acid, Alectinib intermediates, Alectinib intermediate a, Schembl897783
    Molecular Formula
    C12H15IO2
    Molecular Weight
    318.15  g/mol
    InChI Key
    RUVGXZCQYVEAKQ-UHFFFAOYSA-N
    1 2D Structure

    CAS 1256584-73-2

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-(4-ethyl-3-iodophenyl)-2-methylpropanoic acid
    2.1.2 InChI
    InChI=1S/C12H15IO2/c1-4-8-5-6-9(7-10(8)13)12(2,3)11(14)15/h5-7H,4H2,1-3H3,(H,14,15)
    2.1.3 InChI Key
    RUVGXZCQYVEAKQ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCC1=C(C=C(C=C1)C(C)(C)C(=O)O)I
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1256584-73-2

    2. Mfcd22571222

    3. 4-ethyl-3-iodo-alpha,alpha-dimethylbenzeneacetic Acid

    4. Alectinib Intermediates

    5. Alectinib Intermediate A

    6. Schembl897783

    7. Amy3286

    8. Dtxsid601252711

    9. Cs-m1475

    10. Zinc95080137

    11. Ac-30651

    12. Cs-13282

    13. Sy275458

    14. Db-103641

    15. Ft-0701229

    16. F16820

    17. 2-(4-ethyl-3-iodophenyl)-2-methylpropanoicacid

    18. A935503

    2.3 Create Date
    2012-11-30
    3 Chemical and Physical Properties
    Molecular Weight 318.15 g/mol
    Molecular Formula C12H15IO2
    XLogP33.8
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count3
    Exact Mass318.01168 g/mol
    Monoisotopic Mass318.01168 g/mol
    Topological Polar Surface Area37.3 Ų
    Heavy Atom Count15
    Formal Charge0
    Complexity238
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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