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    Alendronic Acid Monohydrate

    ACTIVE PHARMA INGREDIENTS

    INTERMEDIATES

    FINISHED DOSAGE FORMULATIONS

    DIGITAL CONTENT

    GLOBAL SALES INFORMATION

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    $ API Ref.Price (USD/KG) : 102Xls

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    2D Structure
    Also known as: 78tja4e8i9, 138624-11-0, Phosphonic acid, (4-amino-1-hydroxybutylidene)bis-, monohydrate, Phosphonic acid, p,p'-(4-amino-1-hydroxybutylidene)bis-, hydrate (1:1), Unii-78tja4e8i9, Schembl167772
    Molecular Formula
    C4H15NO8P2
    Molecular Weight
    267.11  g/mol
    InChI Key
    AQAZLLYAEFBJMU-UHFFFAOYSA-N
    FDA UNII
    78TJA4E8I9
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydrate
    2.1.2 InChI
    InChI=1S/C4H13NO7P2.H2O/c5-3-1-2-4(6,13(7,8)9)14(10,11)12;/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12);1H2
    2.1.3 InChI Key
    AQAZLLYAEFBJMU-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C(CC(O)(P(=O)(O)O)P(=O)(O)O)CN.O
    2.2 Other Identifiers
    2.2.1 UNII
    78TJA4E8I9
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 78tja4e8i9

    2. 138624-11-0

    3. Phosphonic Acid, (4-amino-1-hydroxybutylidene)bis-, Monohydrate

    4. Phosphonic Acid, P,p'-(4-amino-1-hydroxybutylidene)bis-, Hydrate (1:1)

    5. Unii-78tja4e8i9

    6. Schembl167772

    7. Dtxsid00160734

    8. Q27266693

    2.4 Create Date
    2007-02-12
    3 Chemical and Physical Properties
    Molecular Weight 267.11 g/mol
    Molecular Formula C4H15NO8P2
    Hydrogen Bond Donor Count7
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count5
    Exact Mass267.02729043 g/mol
    Monoisotopic Mass267.02729043 g/mol
    Topological Polar Surface Area162 Ų
    Heavy Atom Count15
    Formal Charge0
    Complexity257
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2