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    7 AMINO CEPHALOSPORANIC ACID

    ACTIVE PHARMA INGREDIENTS

    DIGITAL CONTENT

    MARKET PLACE

    PharmaCompass
    $ API Ref.Price (USD/KG) : 70Xls

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    2D Structure
    Also known as: 957-68-6, 7-aca, 7-aminocephalosporinic acid, 7-acs, 7beta-aminocephalosporanic acid, (7r)-7-aminocephalosporanic acid
    Molecular Formula
    C10H12N2O5S
    Molecular Weight
    272.28  g/mol
    InChI Key
    HSHGZXNAXBPPDL-HZGVNTEJSA-N
    FDA UNII
    9XI67897RG
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (6R,7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
    2.1.2 InChI
    InChI=1S/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/t6-,9-/m1/s1
    2.1.3 InChI Key
    HSHGZXNAXBPPDL-HZGVNTEJSA-N
    2.1.4 Canonical SMILES
    CC(=O)OCC1=C(N2C(C(C2=O)N)SC1)C(=O)O
    2.1.5 Isomeric SMILES
    CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)N)SC1)C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    9XI67897RG
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 7-aca Cpd

    2.3.2 Depositor-Supplied Synonyms

    1. 957-68-6

    2. 7-aca

    3. 7-aminocephalosporinic Acid

    4. 7-acs

    5. 7beta-aminocephalosporanic Acid

    6. (7r)-7-aminocephalosporanic Acid

    7. Chebi:2255

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

    9. (6r,7r)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid

    10. (7r)-7-aminocephalosporanate

    11. Cephalosporanic Acid, 7-amino

    12. (6r,7r)-3-[(acetyloxy)methyl]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid

    13. 9xi67897rg

    14. Dsstox_cid_25342

    15. Dsstox_rid_80810

    16. Dsstox_gsid_45342

    17. 3-(acetoxymethyl)-7-aminocephem-4-carboxylic Acid

    18. Mfcd00005177

    19. (6r,7r)-3-[(acetyloxy)methyl]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid (7-aca)

    20. 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid, 3-[(acetyloxy)methyl]-7-amino-8-oxo-, (6r,7r)-

    21. Chembl1615585

    22. Unii-9xi67897rg

    23. Ncgc00016552-01

    24. (6r,7r)-3-((acetyloxy)methyl)-7-amino-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic Acid

    25. 5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic Acid, 3-((acetyloxy)methyl)-7-amino-8-oxo-, (6r,7r)-

    26. Cas-957-68-6

    27. Prestwick_714

    28. Einecs 213-485-0

    29. (6r)-3-(acetoxymethyl)-7-ammonio-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

    30. Prestwick0_000424

    31. Prestwick1_000424

    32. Prestwick2_000424

    33. Prestwick3_000424

    34. Epitope Id:120362

    35. 7-aminocephalosporanic-acid

    36. Ec 213-485-0

    37. 7-amino Cephalosporanic Acid

    38. Schembl78638

    39. Bspbio_000408

    40. Aminocephalosporanic Acid, 7-

    41. Spbio_002347

    42. Bpbio1_000450

    43. 7beta-amino-cephalosporanic Acid

    44. Dtxsid9045342

    45. 7-aminocephalosporanic Acid,(s)

    46. 7-aminocephalosporanic Acid, 98%

    47. Hms1569e10

    48. Hms2096e10

    49. Hms3713e10

    50. (7r)-7-amino-cephalosporanic Acid

    51. Amy24080

    52. Bcp22888

    53. Hy-b1434

    54. Zinc3861379

    55. 7-amino-cephalosporanic Acid

    56. Tox21_110490

    57. S2530

    58. Akos015951379

    59. Tox21_110490_1

    60. Ccg-220424

    61. Cs-4823

    62. Smp2_000203

    63. 7-aminocephalosporanic Acid [mi]

    64. 7.beta.-aminocephalosporanic Acid

    65. Ncgc00179570-01

    66. Ncgc00179570-03

    67. Ncgc00263474-01

    68. Ac-24181

    69. As-15727

    70. Ceftriaxone Sodium Impurity E [ip]

    71. (6r,7r)-3-(acetoxymethyl)-7-amino-8-

    72. 7-aminocephalosporanic Acid [who-dd]

    73. Oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-

    74. A-5300

    75. C07756

    76. 957a686

    77. Cefazolin Sodium Impurity H [ep Impurity]

    78. Cefoperazone Sodium Impurity E [ep Impurity]

    79. Q4642864

    80. Brd-k65377893-001-01-7

    81. 3-acetoxymethyl-7beta-aminoceph-3-em-4-carboxylic Acid

    82. 7beta-amino-3-acetoxymethyl-3-cephem-4-carboxylic Acid

    83. 7.beta.-amino-3-acetoxymethylcephemcarboxylic Acid

    84. (6r,7r)-3-acetoxymethyl-7-aminoceph-3-em-4-carboxylic Acid

    85. 3-acetoxymethyl-7.beta.-aminoceph-3-em-4-carboxylic Acid

    86. 3-acetoxymethyl-7beta-amino-3,4-didehydrocepham-4-carboxylic Acid

    87. 7-aminocephalosporanic Acid, Antibiotic For Culture Media Use Only

    88. 3-acetoxymethylen-7-amino-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic Acid

    89. (6r,7r)-3-(acetoxymethyl)-7-amino-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid

    90. (6r,7r)-3-(acetyloxymethyl)-7-azanyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid

    91. 4kr

    2.4 Create Date
    2005-06-24
    3 Chemical and Physical Properties
    Molecular Weight 272.28 g/mol
    Molecular Formula C10H12N2O5S
    XLogP3-4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count4
    Exact Mass272.04669266 g/mol
    Monoisotopic Mass272.04669266 g/mol
    Topological Polar Surface Area135 Ų
    Heavy Atom Count18
    Formal Charge0
    Complexity461
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1