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    7-Aminodesacetoxycephalosporanic Acid

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
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    2D Structure
    Also known as: 26395-99-3, 7-amino-3-methyl-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-adca, 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-methyl-8-oxo-, 7 adca, (6r,7s)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
    Molecular Formula
    C8H10N2O3S
    Molecular Weight
    214.24  g/mol
    InChI Key
    NVIAYEIXYQCDAN-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
    2.1.2 InChI
    InChI=1S/C8H10N2O3S/c1-3-2-14-7-4(9)6(11)10(7)5(3)8(12)13/h4,7H,2,9H2,1H3,(H,12,13)
    2.1.3 InChI Key
    NVIAYEIXYQCDAN-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(N2C(C(C2=O)N)SC1)C(=O)O
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. 7-adca

    2. 7-aminodeacetoxycephalosporanic Acid

    3. 7-aminodesacetoxycephalosporanic Acid

    4. 7-desacetoxyaminocephalosporanic Acid

    2.2.2 Depositor-Supplied Synonyms

    1. 26395-99-3

    2. 7-amino-3-methyl-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic Acid

    3. 7-adca

    4. 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid, 7-amino-3-methyl-8-oxo-

    5. 7 Adca

    6. (6r,7s)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid

    7. Cefadroxil Related Compound B

    8. Cefazedone Impurity 13

    9. Schembl106017

    10. Chembl1161451

    11. Dtxsid30860275

    12. 127431-38-3

    13. Bba39599

    14. Mfcd00051489

    15. Stk177282

    16. Akos000300465

    17. Akos016842776

    18. Sb74898

    19. Ac-19735

    20. Ds-17735

    21. Ft-0601130

    22. Ft-0621338

    23. C74366

    24. 051a489

    25. A877239

    26. Sr-01000318637

    27. Sr-01000318637-1

    28. 7-amino-2-carboxy-3-methyl-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene

    29. 7-amino-2-carboxy-3-methyl-8-oxo-5-thia-1aza-bicyclo[4.2.0]oct-2-ene

    30. 3-methyl-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid

    31. 7-amino-3-methyl-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylicacid

    32. 7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]-oct-2-ene-2-carboxylic Acid

    33. 7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid; 7-adca

    34. Bicyclo[4.2.0]oct-2-ene-2-carboxylic Acid, 7-amino-3-methyl-8-oxo-5-thia-1-aza-

    2.3 Create Date
    2005-03-25
    3 Chemical and Physical Properties
    Molecular Weight 214.24 g/mol
    Molecular Formula C8H10N2O3S
    XLogP3-3.1
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count1
    Exact Mass214.04121336 g/mol
    Monoisotopic Mass214.04121336 g/mol
    Topological Polar Surface Area109 Ų
    Heavy Atom Count14
    Formal Charge0
    Complexity353
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count2
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1