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    Ethyl 4 - (1-Hydroxy -1 - Methyl Ethyl ) -2-Propyl-Imidazole-5-Carboxylate manufacturers and suppliers on PharmaCompass

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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as: Akos033662426, Zinc225696306, Z1913691094, 1808823-02-0
    Molecular Formula
    C16H15N3O3S
    Molecular Weight
    329.4  g/mol
    InChI Key
    KABJBCXRECTLLG-UHFFFAOYSA-N
    Ethyl 4 - (1-Hydroxy -1 - Methyl Ethyl ) -2-Propyl-Imidazole-5-Carboxylate
    1 2D Structure

    Ethyl 4 - (1-Hydroxy -1 - Methyl Ethyl ) -2-Propyl-Imidazole-5-Carboxylate

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[(3-aminopyrazin-2-yl)sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one
    2.1.2 InChI
    InChI=1S/C16H15N3O3S/c1-2-9-5-11-10(6-14(21)22-13(11)7-12(9)20)8-23-16-15(17)18-3-4-19-16/h3-7,20H,2,8H2,1H3,(H2,17,18)
    2.1.3 InChI Key
    KABJBCXRECTLLG-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCC1=CC2=C(C=C1O)OC(=O)C=C2CSC3=NC=CN=C3N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Akos033662426

    2. Zinc225696306

    3. Z1913691094

    4. 1808823-02-0

    2.3 Create Date
    2015-12-11
    3 Chemical and Physical Properties
    Molecular Weight 329.4 g/mol
    Molecular Formula C16H15N3O3S
    XLogP31.8
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count4
    Exact Mass329.08341252 g/mol
    Monoisotopic Mass329.08341252 g/mol
    Topological Polar Surface Area124 Ų
    Heavy Atom Count23
    Formal Charge0
    Complexity474
    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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