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    BUILDING BLOCK

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    Chemistry

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    Also known as: 66315-15-9, 3-amino-4-methylaminobenzoic acid, 3-amino-4-methylamino-benzoic acid, Schembl1067119, Dtxsid40467951, 3-amino-4-(methylamino)benzoicacid
    Molecular Formula
    C8H10N2O2
    Molecular Weight
    166.18  g/mol
    InChI Key
    QZZIBMYRWBVKLM-UHFFFAOYSA-N
    CAS 66315-15-9
    1 2D Structure

    CAS 66315-15-9

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-amino-4-(methylamino)benzoic acid
    2.1.2 InChI
    InChI=1S/C8H10N2O2/c1-10-7-3-2-5(8(11)12)4-6(7)9/h2-4,10H,9H2,1H3,(H,11,12)
    2.1.3 InChI Key
    QZZIBMYRWBVKLM-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CNC1=C(C=C(C=C1)C(=O)O)N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 66315-15-9

    2. 3-amino-4-methylaminobenzoic Acid

    3. 3-amino-4-methylamino-benzoic Acid

    4. Schembl1067119

    5. Dtxsid40467951

    6. 3-amino-4-(methylamino)benzoicacid

    7. Mfcd06208249

    8. Zinc21993990

    9. 3-amino-4-(methylamino) Benzoic Acid

    10. Akos010216217

    11. Benzoicacid,3-amino-4-(methylamino)-

    12. Cs-w006930

    13. Ds-12822

    14. Ft-0646452

    15. C76085

    16. A835417

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 166.18 g/mol
    Molecular Formula C8H10N2O2
    XLogP30.8
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count2
    Exact Mass166.074227566 g/mol
    Monoisotopic Mass166.074227566 g/mol
    Topological Polar Surface Area75.4 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity172
    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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