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    CAS 850568-25-1

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    CAS 850568-25-1
    Also known as: 850568-25-1, (4-(pyridin-2-ylcarbamoyl)phenyl)boronic acid, 4-(pyridin-2-yl-aminocarbonyl)benzeneboronic acid, [4-(pyridin-2-ylcarbamoyl)phenyl]boronic acid, {4-[(pyridin-2-yl)carbamoyl]phenyl}boronic acid, [4-[(pyridin-2-yl)carbamoyl]phenyl]boronic acid
    Molecular Formula
    C12H11BN2O3
    Molecular Weight
    242.04  g/mol
    InChI Key
    LEAZDTWQWNXKJM-UHFFFAOYSA-N
    1 2D Structure

    CAS 850568-25-1

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [4-(pyridin-2-ylcarbamoyl)phenyl]boronic acid
    2.1.2 InChI
    InChI=1S/C12H11BN2O3/c16-12(15-11-3-1-2-8-14-11)9-4-6-10(7-5-9)13(17)18/h1-8,17-18H,(H,14,15,16)
    2.1.3 InChI Key
    LEAZDTWQWNXKJM-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    B(C1=CC=C(C=C1)C(=O)NC2=CC=CC=N2)(O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 850568-25-1

    2. (4-(pyridin-2-ylcarbamoyl)phenyl)boronic Acid

    3. 4-(pyridin-2-yl-aminocarbonyl)benzeneboronic Acid

    4. [4-(pyridin-2-ylcarbamoyl)phenyl]boronic Acid

    5. {4-[(pyridin-2-yl)carbamoyl]phenyl}boronic Acid

    6. [4-[(pyridin-2-yl)carbamoyl]phenyl]boronic Acid

    7. 4-(2-pyridylcarbamoyl)benzeneboronic Acid

    8. Schembl12419393

    9. Dtxsid00657275

    10. Amy12404

    11. Bcp20516

    12. Mfcd06659876

    13. Akos015854354

    14. Zinc169745545

    15. Ab26533

    16. Fd10192

    17. Ncgc00249496-01

    18. Ac-31345

    19. As-55282

    20. 4-(pyridin-2-ylcarbamoyl)phenylboronic Acid

    21. Cs-0054526

    22. 4-(?i/-2-?)?eo????"h

    23. 4-(pyridin-2-yl-aminocarbonyl)benzeneboronic Aci

    24. A853731

    25. 4-(2-pyridylaminocarbonyl)phenylboronic Acid

    26. (4-(pyridin-2-ylcarbamoyl)phenyl)boronicacid

    27. 4-(pyridin-2-ylcarbamoyl)phenylboronic Acid;(4-(pyridin-2-ylcarbamoyl)phenyl)boronic Acid

    2.3 Create Date
    2009-07-21
    3 Chemical and Physical Properties
    Molecular Weight 242.04 g/mol
    Molecular Formula C12H11BN2O3
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count3
    Exact Mass242.0862724 g/mol
    Monoisotopic Mass242.0862724 g/mol
    Topological Polar Surface Area82.4 Ų
    Heavy Atom Count18
    Formal Charge0
    Complexity281
    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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