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    Chemistry

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    Also known as: 74450-59-2, Benzoic acid, 4-amino-2-methyl-, ethyl ester, 4-amino-2-methylbenzoic acid ethyl ester, 4-amino-2-methyl-benzoic acid ethyl ester, Schembl754826, Dtxsid70641020
    Molecular Formula
    C10H13NO2
    Molecular Weight
    179.22  g/mol
    InChI Key
    RXVUWRNRNRPYMT-UHFFFAOYSA-N
    CAS 74450-59-2
    1 2D Structure

    CAS 74450-59-2

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl 4-amino-2-methylbenzoate
    2.1.2 InChI
    InChI=1S/C10H13NO2/c1-3-13-10(12)9-5-4-8(11)6-7(9)2/h4-6H,3,11H2,1-2H3
    2.1.3 InChI Key
    RXVUWRNRNRPYMT-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCOC(=O)C1=C(C=C(C=C1)N)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 74450-59-2

    2. Benzoic Acid, 4-amino-2-methyl-, Ethyl Ester

    3. 4-amino-2-methylbenzoic Acid Ethyl Ester

    4. 4-amino-2-methyl-benzoic Acid Ethyl Ester

    5. Schembl754826

    6. Dtxsid70641020

    7. Mfcd08458830

    8. Zinc44749172

    9. Ethyl4-amino-2-methylbenzoate

    10. Akos011099506

    11. Cs-16396

    12. Benzoicacid,4-amino-2-methyl-,ethyl Ester

    13. Cs-0096808

    14. Benzoicacid, 4-amino-2-methyl-, Ethyl Ester

    2.3 Create Date
    2008-02-29
    3 Chemical and Physical Properties
    Molecular Weight 179.22 g/mol
    Molecular Formula C10H13NO2
    XLogP31.8
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count3
    Exact Mass179.094628657 g/mol
    Monoisotopic Mass179.094628657 g/mol
    Topological Polar Surface Area52.3 Ų
    Heavy Atom Count13
    Formal Charge0
    Complexity182
    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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