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    CAS-535-87-5

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 535-87-5, Benzoic acid, 3,5-diamino-, 3,5-diaminobenzoic acid (daba), 3,5-diamino benzoic acid, 3,5-diamino-benzoic acid, Benzoic acid, 3,5-diamino-, homopolymer
    Molecular Formula
    C7H8N2O2
    Molecular Weight
    152.15  g/mol
    InChI Key
    UENRXLSRMCSUSN-UHFFFAOYSA-N
    FDA UNII
    1609U1093N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3,5-diaminobenzoic acid
    2.1.2 InChI
    InChI=1S/C7H8N2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,8-9H2,(H,10,11)
    2.1.3 InChI Key
    UENRXLSRMCSUSN-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=C(C=C(C=C1N)N)C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    1609U1093N
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 3,5-diaminobenzoic Acid, Dihydrochloride

    2. 3,5-diaminobenzoic Acid, Monosodium Salt

    2.3.2 Depositor-Supplied Synonyms

    1. 535-87-5

    2. Benzoic Acid, 3,5-diamino-

    3. 3,5-diaminobenzoic Acid (daba)

    4. 3,5-diamino Benzoic Acid

    5. 3,5-diamino-benzoic Acid

    6. Benzoic Acid, 3,5-diamino-, Homopolymer

    7. 1609u1093n

    8. 33340-98-6

    9. Ccris 2885

    10. Einecs 208-621-0

    11. Brn 2086484

    12. Ai3-52307

    13. Dabz

    14. Unii-1609u1093n

    15. Mfcd00007807

    16. Dsstox_cid_24437

    17. Dsstox_rid_80227

    18. Dsstox_gsid_44437

    19. Oprea1_662444

    20. 4-14-00-01304 (beilstein Handbook Reference)

    21. Schembl109155

    22. Chembl337700

    23. Dtxsid1044437

    24. 3,5-diaminobenzoic Acid, 98%

    25. Zinc388096

    26. Albb-020012

    27. Amy21857

    28. Diaminobenzoic Acid, 1,5-

    29. Str01691

    30. Tox21_302048

    31. Stl199146

    32. Akos000119351

    33. 3,5-diaminobenzoic Acid [mi]

    34. Ab00898

    35. Cs-w010955

    36. Ps-3524

    37. Ncgc00255768-01

    38. Ac-10838

    39. Cas-535-87-5

    40. Db-028274

    41. D0294

    42. Ft-0614490

    43. D85890

    44. Benzoic Acid,3,5-diamino Mfc7 H8 N2 O2

    45. W-105722

    46. Q27251756

    47. 3,5-diaminobenzoic Acid, Vetec(tm) Reagent Grade, 98%

    48. F1995-0276

    49. Z256709092

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 152.15 g/mol
    Molecular Formula C7H8N2O2
    XLogP30.2
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count1
    Exact Mass152.058577502 g/mol
    Monoisotopic Mass152.058577502 g/mol
    Topological Polar Surface Area89.3 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity151
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1