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    CAS 1596-64-1

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1596-64-1, (s)-2-amino-3-(1h-imidazol-4-yl)propan-1-ol dihydrochloride, Beta-aminoimidazole-4-propanol dihydrochloride, Einecs 216-482-2, (s)-2-amino-3-(4-imidazolyl)propanol dihydrochloride, Imidazole-4-propanol, beta-amino-, dihydrochloride
    Molecular Formula
    C6H13Cl2N3O
    Molecular Weight
    214.09  g/mol
    InChI Key
    FRCAFNBBXRWXQA-XRIGFGBMSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2-amino-3-(1H-imidazol-5-yl)propan-1-ol;dihydrochloride
    2.1.2 InChI
    InChI=1S/C6H11N3O.2ClH/c7-5(3-10)1-6-2-8-4-9-6;;/h2,4-5,10H,1,3,7H2,(H,8,9);2*1H/t5-;;/m0../s1
    2.1.3 InChI Key
    FRCAFNBBXRWXQA-XRIGFGBMSA-N
    2.1.4 Canonical SMILES
    C1=C(NC=N1)CC(CO)N.Cl.Cl
    2.1.5 Isomeric SMILES
    C1=C(NC=N1)C[C@@H](CO)N.Cl.Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1596-64-1

    2. (s)-2-amino-3-(1h-imidazol-4-yl)propan-1-ol Dihydrochloride

    3. Beta-aminoimidazole-4-propanol Dihydrochloride

    4. Einecs 216-482-2

    5. (s)-2-amino-3-(4-imidazolyl)propanol Dihydrochloride

    6. Imidazole-4-propanol, Beta-amino-, Dihydrochloride

    7. (s)-beta-amino-1h-imidazole-4-propanol Dihydrochloride

    8. L-histidinol (dihydrochloride)

    9. (2s)-2-amino-3-(1h-imidazol-5-yl)propan-1-ol;dihydrochloride

    10. L-histidinol 2 Hcl

    11. Mfcd00078058

    12. L-(-)-histidinol Dihydrochloride

    13. (2s)-2-amino-3-(1h-imidazole-1,3-diium-4-yl)propan-1-ol;dichloride

    14. (2s)-2-amino-3-(1h-imidazol-4-yl)propan-1-ol Dihydrochloride

    15. Histidinol Dihydrochloride

    16. Frcafnbbxrwxqa-xrigfgbmsa-n

    17. L-histidinol 2hcl

    18. L-histidinol Dihcl

    19. H-his-ol.2hcl

    20. 1h-imidazole-5-propanol, Beta-amino-, Hydrochloride (1:2), (betas)-

    21. 1h-imidazole-4-propanol, Beta-amino-, Dihydrochloride, (s)-

    22. Bmse000448

    23. Schembl2933

    24. Dtxsid90880030

    25. Chebi:181417

    26. 1h-imidazole-4-propanol, Beta-amino-, Dihydrochloride, (s)- (9ci)

    27. Akos015962348

    28. Cs-w014949

    29. Gs-6659

    30. Hy-w014233

    31. Ac-16617

    32. L-histidinol Dihydrochloride, >=98 (tlc)

    33. En300-333078

    34. H-2500

    35. A810054

    36. Z2697164739

    37. (s)-2-amino-3-(1h-imidazol-4-yl)propan-1-oldihydrochloride

    2.3 Create Date
    2005-08-09
    3 Chemical and Physical Properties
    Molecular Weight 214.09 g/mol
    Molecular Formula C6H13Cl2N3O
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count3
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area74.9
    Heavy Atom Count12
    Formal Charge0
    Complexity99
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3