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    CAS 139481-72-4

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 139481-72-4, N-trityl candesartan, 2-ethoxy-1-((2'-(1-trityl-1h-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-1h-benzo[d]imidazole-7-carboxylic acid, 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid, 2-ethoxy-1-((2'-(1-trityl-1h-tetrazol-5-yl)biphenyl-4-yl)methyl)-1h-benzo[d]imidazole-7-carboxylic acid, Tritylcandesartan
    Molecular Formula
    C43H34N6O3
    Molecular Weight
    682.8  g/mol
    InChI Key
    VBMKOTRJWPIKMG-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
    2.1.2 InChI
    InChI=1S/C43H34N6O3/c1-2-52-42-44-38-24-14-23-37(41(50)51)39(38)48(42)29-30-25-27-31(28-26-30)35-21-12-13-22-36(35)40-45-46-47-49(40)43(32-15-6-3-7-16-32,33-17-8-4-9-18-33)34-19-10-5-11-20-34/h3-28H,2,29H2,1H3,(H,50,51)
    2.1.3 InChI Key
    VBMKOTRJWPIKMG-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NN=NN5C(C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 139481-72-4

    2. N-trityl Candesartan

    3. 2-ethoxy-1-((2'-(1-trityl-1h-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-1h-benzo[d]imidazole-7-carboxylic Acid

    4. 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic Acid

    5. 2-ethoxy-1-((2'-(1-trityl-1h-tetrazol-5-yl)biphenyl-4-yl)methyl)-1h-benzo[d]imidazole-7-carboxylic Acid

    6. Tritylcandesartan

    7. Schembl498030

    8. Dtxsid40437932

    9. Bcp12746

    10. Mfcd08436154

    11. Zinc67664980

    12. Akos015896035

    13. Ab44950

    14. Ac-1477

    15. Am90290

    16. Cs-w006659

    17. Ds-1153

    18. (trityl Candesartan)2-ethoxy-1-[[2-(2-triphenyl Methyl)-2h-tetrazole-5-yl](1,1-biphenyl)-4-yl]methyl]benzimidazole-2-carboxylic Acid

    19. 1h-benzimidazole-7-carboxylic Acid, 2-ethoxy-1-[[2'-[1-(triphenylmethyl)-1h-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-

    20. Ft-0652450

    21. 481t724

    22. A807547

    23. J-007282

    24. 2-ethoxy-1-((2-(1-trityl-1h-tetrazol-5-yl)-[1,1-biphenyl]-4-yl)methyl)-1h-benzo[d]imidazole-7-carboxylic Acid

    25. 2-ethoxy-1-({2'-[1-(triphenylmethyl)-1h-1,2,3,4-tetrazol-5-yl]-[1,1'-biphenyl]-4-yl}methyl)-1h-1,3-benzodiazole-7-carboxylic Acid

    26. 2-ethoxy-1-[[(2 Inverted Exclamation Mark -(1-triphenylmethyl-1h-tetrazol-5-yl)biphenyl-4-yl-)methyl]benzimidazole-7-carboxylicacid

    27. 2-ethoxy-1-[[2'-(1-triphenylmethyl-1h-tetrazol-5-yl)biphenyl-4-yl]methyl]-1h-benzimidazole-7-carboxylic Acid

    28. 2-ethoxy-1-[[2'-(n-triphenylmethyltetrazol-5-yl)-biphenyl-4-yl]methyl]benzimidazole-7-carboxylic Acid

    29. 2-ethoxy-1-[[2'-(n-triphenylmethyltetrazol-5-yl)biphenyl-4-yl]methyl]benzimidazole-7-carboxylic Acid

    30. 2-ethoxy-1-[[2'-[2-(triphenylmethyl)-2h-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-1h-benzimidazole-7-carboxylic Acid

    31. 2-ethoxy-1-[{2'-[1-(trityl)-1h-tetrazol-5-yl]-biphenyl-4-yl}-methyl]-1h-benzimidazole-7-carboxylic Acid

    32. 2-ethoxy-1-[2'-[1-(triphenylmethyl)-1h-tetrazole-5-yl]-4-biphenylylmethyl]-1h-benzimidazole-7-carboxylic Acid

    33. 2-ethoxy-1-{[2'-(1-trityl-1h-tetrazol-5-yl)-4-biphenylyl]methyl}-1h-benzimidazole-7-carboxylic Acid

    34. 2-ethoxy-1-{[2'-(1-trityl-1h-tetrazol-5-yl)biphenyl-4-yl]methyl}-1h-benzimidazole-7-carboxylic Acid

    35. 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic Acid;trityl Candesartan

    36. 2-ethoxy-l-[[2'-(n-triphenylmethyl-tetrazol-5-yl) Biphenyl-4-yl]methyl]benzimidazole-7-carboxylic Acid

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 682.8 g/mol
    Molecular Formula C43H34N6O3
    XLogP38.9
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count11
    Exact Mass682.26923897 g/mol
    Monoisotopic Mass682.26923897 g/mol
    Topological Polar Surface Area108 Ų
    Heavy Atom Count52
    Formal Charge0
    Complexity1090
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1