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    CAS 198904-85-7

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 198904-85-7, 1-boc-2-[4-(2-pyridinyl)benzylidene]hydrazine, Hydrazinecarboxylic acid, 2-[[4-(2-pyridinyl)phenyl]methyl]-, 1,1-dimethylethyl ester, Tert-butyl n-[(4-pyridin-2-ylphenyl)methylamino]carbamate, Atazanavir impurity b, Schembl6692
    Molecular Formula
    C17H21N3O2
    Molecular Weight
    299.37  g/mol
    InChI Key
    GIMJTKJSKPENNG-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    tert-butyl N-[(4-pyridin-2-ylphenyl)methylamino]carbamate
    2.1.2 InChI
    InChI=1S/C17H21N3O2/c1-17(2,3)22-16(21)20-19-12-13-7-9-14(10-8-13)15-6-4-5-11-18-15/h4-11,19H,12H2,1-3H3,(H,20,21)
    2.1.3 InChI Key
    GIMJTKJSKPENNG-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)OC(=O)NNCC1=CC=C(C=C1)C2=CC=CC=N2
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 198904-85-7

    2. 1-boc-2-[4-(2-pyridinyl)benzylidene]hydrazine

    3. Hydrazinecarboxylic Acid, 2-[[4-(2-pyridinyl)phenyl]methyl]-, 1,1-dimethylethyl Ester

    4. Tert-butyl N-[(4-pyridin-2-ylphenyl)methylamino]carbamate

    5. Atazanavir Impurity B

    6. Schembl6692

    7. Dtxsid40430867

    8. T-butyl-2-[4-(pyridin-2-yl)benzyl] Hydrazine Carboxylate

    9. Tert-butyl 2-(4-(pyridin-2-yl)benzyl)hydrazine Carboxylate

    10. Tert-butyl 2-(4-(pyridin-2-yl)benzyl)hydrazine-1-carboxylate

    11. Act06767

    12. Bcp28313

    13. Mfcd04035550

    14. Zinc21301403

    15. Akos015908769

    16. Am84683

    17. Hydrazinecarboxylicacid,2-[[4-(2-pyridinyl)phenyl]methyl]-,1,1-dimethylethylester

    18. As-15477

    19. 2-[4-(2-pyridyl)benzyl]- Boc-hydrazine

    20. Db-049839

    21. Cs-0141577

    22. Ft-0657986

    23. A51031

    24. Tert-butyl3-[4-(pyridin-2-yl)benzyl]carbazate

    25. 904b857

    26. J-012848

    27. 3-[4-(2-pyridyl)benzyl]carbazic Acid Tert-butyl Ester

    28. Tert-butyl 2-[4-(2-pyridinyl)benzyl]hydrazinecarboxylate

    29. Tert-butyl2-(4-(pyridin-2-yl)benzyl)hydrazinecarboxylate

    30. N'-(4-pyridin-2-yl-benzyl)-hydrazinecarboxylic Acid Tert-butyl Ester

    31. Tert-butyl 2-{[4-(pyridin-2-yl)phenyl]methyl}hydrazine-1-carboxylate

    32. Hydrazinecarboxylic Acid,2-[[4-(2-pyridinyl)phenyl]methyl]-,1,1-dimethylethyl Ester

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 299.37 g/mol
    Molecular Formula C17H21N3O2
    XLogP32.8
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count6
    Exact Mass299.16337692 g/mol
    Monoisotopic Mass299.16337692 g/mol
    Topological Polar Surface Area63.2 Ų
    Heavy Atom Count22
    Formal Charge0
    Complexity346
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1