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    Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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    xyz-pharma-m-2024-10-07

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    Seqens Sitagliptin Malate

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    Bloomage is a one-stop source for CEP Sodium Hyaluronate and Hyaluronic Acid// FDA-inspected & GMP-certified.

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    Chemistry

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    Also known as:
    Molecular Formula
    C20H19F6N5O6-2
    Molecular Weight
    539.4  g/mol
    InChI Key
    ASAFEPPKGUGNEZ-AMMWVCRBSA-L
    Sitagliptin Malate
    1 2D Structure

    Sitagliptin Malate

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(2S)-2-hydroxybutanedioate
    2.1.2 InChI
    InChI=1S/C16H15F6N5O.C4H6O5/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22;5-2(4(8)9)1-3(6)7/h4,6,9H,1-3,5,7,23H2;2,5H,1H2,(H,6,7)(H,8,9)/p-2/t9-;2-/m10/s1
    2.1.3 InChI Key
    ASAFEPPKGUGNEZ-AMMWVCRBSA-L
    2.1.4 Canonical SMILES
    C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)N.C(C(C(=O)[O-])O)C(=O)[O-]
    2.1.5 Isomeric SMILES
    C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)C[C@@H](CC3=CC(=C(C=C3F)F)F)N.C([C@@H](C(=O)[O-])O)C(=O)[O-]
    2.2 Create Date
    2017-11-15
    3 Chemical and Physical Properties
    Molecular Weight 539.4 g/mol
    Molecular Formula C20H19F6N5O6-2
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count15
    Rotatable Bond Count5
    Exact Mass539.12395232 g/mol
    Monoisotopic Mass539.12395232 g/mol
    Topological Polar Surface Area178 Ų
    Heavy Atom Count37
    Formal Charge-2
    Complexity684
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2

    API Reference Price

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    18-Jan-2022
    29-Jun-2024
    KGS
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    Average Price (USD/KGS)

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