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    CAS 42823-46-1

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 42823-46-1, N-(4-carboxyphenyl)guanidine hydrochloride, 4-guanidinobenzoic acid hcl, 4-guanidinobenzoic acid hydrochloride salt, 4-guanidinobenzoic acid, hcl, 4-(diaminomethylideneamino)benzoic acid;hydrochloride
    Molecular Formula
    C8H10ClN3O2
    Molecular Weight
    215.64  g/mol
    InChI Key
    YETFLAUJROGBMC-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-(diaminomethylideneamino)benzoic acid;hydrochloride
    2.1.2 InChI
    InChI=1S/C8H9N3O2.ClH/c9-8(10)11-6-3-1-5(2-4-6)7(12)13;/h1-4H,(H,12,13)(H4,9,10,11);1H
    2.1.3 InChI Key
    YETFLAUJROGBMC-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=CC=C1C(=O)O)N=C(N)N.Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 42823-46-1

    2. N-(4-carboxyphenyl)guanidine Hydrochloride

    3. 4-guanidinobenzoic Acid Hcl

    4. 4-guanidinobenzoic Acid Hydrochloride Salt

    5. 4-guanidinobenzoic Acid, Hcl

    6. 4-(diaminomethylideneamino)benzoic Acid;hydrochloride

    7. Mfcd00040587

    8. 4-carbamimidamidobenzoic Acid Hydrochloride

    9. Einecs 255-956-3

    10. 4-guanidino Benzoic Acid Hydrochloride

    11. Schembl273175

    12. Dtxsid40195500

    13. 4-guanidino-benzoic Acid-hcl Salt

    14. Act01150

    15. Cs-d1435

    16. Nsc163526

    17. Akos015847066

    18. Akos032949748

    19. Ac-1838

    20. Nsc 163526

    21. Nsc-163526

    22. 4-guanidinobenzoic Acid Monohydrochloride

    23. N-(4-carboxyphenyl)guanidine Hcl

    24. As-12610

    25. Bp-21359

    26. Sy005675

    27. 4-guanidinobenzoic Acid Hydrochloride, 99%

    28. Am20060627

    29. Ft-0618572

    30. G0238

    31. 4-carbamimidamidobenzoic Acid Hydrochloride (1:1)

    32. J-515439

    33. 4-{[amino(imino)methyl]amino}benzoic Acid Hydrochloride

    2.3 Create Date
    2005-08-09
    3 Chemical and Physical Properties
    Molecular Weight 215.64 g/mol
    Molecular Formula C8H10ClN3O2
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count2
    Exact Mass215.0461543 g/mol
    Monoisotopic Mass215.0461543 g/mol
    Topological Polar Surface Area102 Ų
    Heavy Atom Count14
    Formal Charge0
    Complexity215
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2