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    CAS 874290-59-2

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    CAS 874290-59-2
    Also known as: 874290-59-2, N-cbz-4-amino-2-fluorophenylboronic acid, [2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]boronic acid, Carbamic acid,(4-borono-3-fluorophenyl)-,c-(phenylmethyl)ester, Carbamic acid, (4-borono-3-fluorophenyl)-, c-(phenylmethyl) ester, (4-{[(benzyloxy)carbonyl]amino}-2-fluorophenyl)boronic acid
    Molecular Formula
    C14H13BFNO4
    Molecular Weight
    289.07  g/mol
    InChI Key
    MPXQYNYBUZHTMR-UHFFFAOYSA-N
    1 2D Structure

    CAS 874290-59-2

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]boronic acid
    2.1.2 InChI
    InChI=1S/C14H13BFNO4/c16-13-8-11(6-7-12(13)15(19)20)17-14(18)21-9-10-4-2-1-3-5-10/h1-8,19-20H,9H2,(H,17,18)
    2.1.3 InChI Key
    MPXQYNYBUZHTMR-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    B(C1=C(C=C(C=C1)NC(=O)OCC2=CC=CC=C2)F)(O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 874290-59-2

    2. N-cbz-4-amino-2-fluorophenylboronic Acid

    3. [2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]boronic Acid

    4. Carbamic Acid,(4-borono-3-fluorophenyl)-,c-(phenylmethyl)ester

    5. Carbamic Acid, (4-borono-3-fluorophenyl)-, C-(phenylmethyl) Ester

    6. (4-{[(benzyloxy)carbonyl]amino}-2-fluorophenyl)boronic Acid

    7. Schembl2174663

    8. Amino-2-fluorophenylboronic Acid

    9. Bcp09830

    10. Cs-m1460

    11. Akos027339022

    12. Carbamic Acid, (4-borono-3-fluorophenyl)-, C-(phenylmethyl) Ester (9ci)

    13. Zinc203697597

    14. Cs-13314

    15. Db-119920

    16. Ft-0697128

    17. A851893

    18. 4-(benzyloxycarbonylamino)-2-fluorophenylboronicacid

    19. (4-(((benzyloxy)carbonyl)amino)-2-fluorophenyl)boronicacid

    20. 4-(benzyloxycarbonylamino)-2-fluorophenylboronic Acid

    2.3 Create Date
    2012-11-30
    3 Chemical and Physical Properties
    Molecular Weight 289.07 g/mol
    Molecular Formula C14H13BFNO4
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count5
    Exact Mass289.0921662 g/mol
    Monoisotopic Mass289.0921662 g/mol
    Topological Polar Surface Area78.8 Ų
    Heavy Atom Count21
    Formal Charge0
    Complexity339
    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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