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    CAS 1307233-94-8

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    CAS 1307233-94-8
    Also known as: 1307233-94-8, Ethyl 3-[[2-(chloromethyl)-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate, Ec 936-788-6, Schembl6848023, Dtxsid60680640, Mfcd23135630
    Molecular Formula
    C20H21ClN4O3
    Molecular Weight
    400.9  g/mol
    InChI Key
    ATDFBDBECQOWSX-UHFFFAOYSA-N
    1 2D Structure

    CAS 1307233-94-8

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl 3-[[2-(chloromethyl)-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
    2.1.2 InChI
    InChI=1S/C20H21ClN4O3/c1-3-28-19(26)9-11-25(17-6-4-5-10-22-17)20(27)14-7-8-16-15(12-14)23-18(13-21)24(16)2/h4-8,10,12H,3,9,11,13H2,1-2H3
    2.1.3 InChI Key
    ATDFBDBECQOWSX-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCOC(=O)CCN(C1=CC=CC=N1)C(=O)C2=CC3=C(C=C2)N(C(=N3)CCl)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1307233-94-8

    2. Ethyl 3-[[2-(chloromethyl)-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

    3. Ec 936-788-6

    4. Schembl6848023

    5. Dtxsid60680640

    6. Mfcd23135630

    7. Zinc85224182

    8. Akos016006788

    9. Ethyl N-[2-(chloromethyl)-1-methyl-1h-benzimidazole-5-carbonyl]-n-pyridin-2-yl-beta-alaninate

    10. 3-((2-chloromethyl-1-methyl-1h-benzimidazole-5-carbonyl)-pyridine-2-yl-amino)-propionic Acid Ethyl Ester

    11. As-10349

    12. Db-129858

    13. Cs-0361472

    14. Ft-0697536

    15. A854921

    16. Beta-alanine, N-[[2-(chloromethyl)-1-methyl-1h-benzimidazol-5-yl]carbonyl]-n-2-pyridinyl-, Ethyl Ester

    2.3 Create Date
    2011-06-13
    3 Chemical and Physical Properties
    Molecular Weight 400.9 g/mol
    Molecular Formula C20H21ClN4O3
    XLogP32.3
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count8
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area77.3
    Heavy Atom Count28
    Formal Charge0
    Complexity550
    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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