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    BUILDING BLOCK

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    Chemistry

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    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
    CAS 1256584-73-2
    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

    BUILDING BLOCK

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