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    Technical details about CAS 114772-55-3, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 114772-55-3

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    2D Structure
    1. Also known as: 114772-55-3, Des[2'-(1h-tetrazol-5-yl)] 2-cyanolosartan, 4'-[(2-butyl-4-chloro-5-hydroxymethyl-1h-imidazol-1-yl)methyl]-1,1'-biphenyl-2-carbonitrile, 2-n-butyl-4-chloro-1-[(2'-cyanobiphenyl-4-yl)-methyl]-5-(hydroxymethyl)imidazole, Mfcd16619233, Schembl541
    Molecular Formula
    C22H22ClN3O
    Molecular Weight
    379.9  g/mol
    InChI Key
    FGCNIDUBRIVYBP-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzonitrile
    2.1.2 InChI
    InChI=1S/C22H22ClN3O/c1-2-3-8-21-25-22(23)20(15-27)26(21)14-16-9-11-17(12-10-16)19-7-5-4-6-18(19)13-24/h4-7,9-12,27H,2-3,8,14-15H2,1H3
    2.1.3 InChI Key
    FGCNIDUBRIVYBP-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C#N)CO)Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 114772-55-3

    2. Des[2'-(1h-tetrazol-5-yl)] 2-cyanolosartan

    3. 4'-[(2-butyl-4-chloro-5-hydroxymethyl-1h-imidazol-1-yl)methyl]-1,1'-biphenyl-2-carbonitrile

    4. 2-n-butyl-4-chloro-1-[(2'-cyanobiphenyl-4-yl)-methyl]-5-(hydroxymethyl)imidazole

    5. Mfcd16619233

    6. Schembl541

    7. Dtxsid90560148

    8. Zinc34293938

    9. Akos015896948

    10. 4 Inverted Exclamation Mark -[(2-butyl-4-chloro-5-hydroxymethyl)-1h-imidazol-1-yl)methyl]-[1,1 Inverted Exclamation Mark -biphenyl]-2-carbonitrile

    11. 4'-[[2-butyl-4-chloro-5-(hydroxymethyl)-1h-imidazol-1-yl]methyl]-[1,1'-biphenyl]-2-carbonitrile

    12. As-13795

    13. Cs-0110409

    14. Ft-0697348

    15. 772b553

    16. A846445

    17. 1-[(2'-cyano-biphenyl-4-yl) Methyl]-2-butyl-4-chloro-5-hydroxymethyl-imidazole

    18. 1-[(2'-cyano-biphenyl-4-yl)methyl]-2-butyl-4-chloro-5-hydroxymethyl-imidazole

    19. 1-[(2'-cyanobiphenyl-4-yl)methyl]-2-butyl-4-chloro-5-hydroxymethylimidazole

    20. 2-butyl-4-chloro-1-[(2'-cyanobiphenyl-4-yl)methyl]-5-(hydroxymethyl)imidazole

    21. 2-butyl-4-chloro-1-[(2'-cyanobiphenyl-4-yl)methyl]-5-hydroxymethyl-1h-imidazole

    22. 2-butyl-4-chloro-1-[(2'-cyanobiphenyl-4-yl)methyl]-5-hydroxymethylimidazole

    23. 2-n-butyl-4-chloro-1-[(2'-cyanobiphenyl-4-yl)-methyl]-5-(hydroxymethyl) Imidazole

    24. 4'-[[2-butyl-4-chloro-5-(hydroxymethyl)-1h-imidazol-1-yl]methyl]-[1,1'-biphenyl]-2-carbonitrile; 2-butyl-4-chloro-1-[(2'-cyanobiphenyl-4-yl)methyl]-5-hydroxymethylimidazole; 4'-(2-butyl-4-chloro-5-hydroxymethyl-1h-imidazol-1-yl)-1,1'-biphenyl-2-carbonitrile

    25. 4'-{[2-butyl-4-chloro-5-(hydroxymethyl)-1h-imidazol-1-yl]methyl}[1,1'-biphenyl]-2-carbonitrile

    2.3 Create Date
    2007-02-09
    3 Chemical and Physical Properties
    Molecular Weight 379.9 g/mol
    Molecular Formula C22H22ClN3O
    XLogP34.8
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count7
    Exact Mass379.1451400 g/mol
    Monoisotopic Mass379.1451400 g/mol
    Topological Polar Surface Area61.8 Ų
    Heavy Atom Count27
    Formal Charge0
    Complexity499
    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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