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    Technical details about CAS 1256387-74-2, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 1256387-74-2

    BUILDING BLOCK

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    2D Structure
    Also known as: 1256387-74-2, (1r,3s,4s)-tert-butyl 3-(6-bromo-1h-benzo[d]imidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate, Tert-butyl (1r,3s,4s)-3-(6-bromo-1h-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate, Tert-butyl (1s,2s,4r)-2-(6-bromo-1h-benzimidazol-2-yl)-3-azabicyclo[2.2.1]heptane-3-carboxylate, 2-azabicyclo[2.2.1]heptane-2-carboxylic acid, 3-(6-bromo-1h-benzimidazol-2-yl)-, 1,1-dimethylethyl ester,(1r,3s,4s)-, Tert-butyl (1r,3s,4s)-3-(6-bromo-1h-1,3-benzodiazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
    Molecular Formula
    C18H22BrN3O2
    Molecular Weight
    392.3  g/mol
    InChI Key
    IODPTNKFQCJTSI-NVBFEUDRSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    tert-butyl (1R,3S,4S)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
    2.1.2 InChI
    InChI=1S/C18H22BrN3O2/c1-18(2,3)24-17(23)22-12-6-4-10(8-12)15(22)16-20-13-7-5-11(19)9-14(13)21-16/h5,7,9-10,12,15H,4,6,8H2,1-3H3,(H,20,21)/t10-,12+,15-/m0/s1
    2.1.3 InChI Key
    IODPTNKFQCJTSI-NVBFEUDRSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)OC(=O)N1C2CCC(C2)C1C3=NC4=C(N3)C=C(C=C4)Br
    2.1.5 Isomeric SMILES
    CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C3=NC4=C(N3)C=C(C=C4)Br
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1256387-74-2

    2. (1r,3s,4s)-tert-butyl 3-(6-bromo-1h-benzo[d]imidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

    3. Tert-butyl (1r,3s,4s)-3-(6-bromo-1h-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

    4. Tert-butyl (1s,2s,4r)-2-(6-bromo-1h-benzimidazol-2-yl)-3-azabicyclo[2.2.1]heptane-3-carboxylate

    5. 2-azabicyclo[2.2.1]heptane-2-carboxylic Acid, 3-(6-bromo-1h-benzimidazol-2-yl)-, 1,1-dimethylethyl Ester,(1r,3s,4s)-

    6. Tert-butyl (1r,3s,4s)-3-(6-bromo-1h-1,3-benzodiazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

    7. Schembl2706598

    8. Dtxsid701105995

    9. Amy12348

    10. Cs-m3715

    11. Mfcd28386937

    12. Akos032949633

    13. Zinc141081066

    14. Ac-28972

    15. Ds-19151

    16. I11839

    17. A854742

    18. (1r,3 S,4s)-tert-butyl 3-(6-bromo-1h-benzo[d]imidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

    19. (1r,3s,4s)-3-(6-bromo-1h-benzoimidazole-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylic Acid=tert-butyl Ester

    20. (1r,3s,4s)-tert-butyl 3-(6-bromo-1h-benzo[d]imidazol-2-yl)-2-aza-bicyclo[2.2.1]heptane-2-carboxylate;(1r,3s,4s)-tert-butyl 3-(6-bromo-1h-benzo[d]imidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

    21. (1r,3s,4s)-tert-butyl3-(6-bromo-1h-benzo[d]imidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

    22. 2-azabicyclo[2.2.1]heptane-2-carboxylic Acid, 3-(6-bromo-1h-benzimidazol-2-yl)-, 1,1-dimethylethyl Ester, (1r,3s,4s)-

    23. Tert-butyl (1r,3s,4s)-3-(6-bromo-1h-benzo[d]imidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

    2.3 Create Date
    2012-11-30
    3 Chemical and Physical Properties
    Molecular Weight 392.3 g/mol
    Molecular Formula C18H22BrN3O2
    XLogP33.9
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count3
    Exact Mass391.08954 g/mol
    Monoisotopic Mass391.08954 g/mol
    Topological Polar Surface Area58.2 Ų
    Heavy Atom Count24
    Formal Charge0
    Complexity509
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1