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    (4-Methoxyphenyl)Methyl (6R,7R)-3-(Chloromethyl)-8-Oxo-7-(2-Phenylacetamido)-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylate

    ACTIVE PHARMA INGREDIENTS

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    2D Structure
    Also known as: 104146-10-3, Gcle, (6r,7r)-4-methoxybenzyl 3-(chloromethyl)-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate, T517ukn60d, 7-phenylacetamido-3-chloromethyl-3-cephem-4-carboxylic acid-p-methoxybenzyl ester, (4-methoxyphenyl)methyl (6r,7r)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
    Molecular Formula
    C24H23ClN2O5S
    Molecular Weight
    487.0  g/mol
    InChI Key
    KFCMZNUGNLCSJQ-NFBKMPQASA-N
    FDA UNII
    T517UKN60D
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4-methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
    2.1.2 InChI
    InChI=1S/C24H23ClN2O5S/c1-31-18-9-7-16(8-10-18)13-32-24(30)21-17(12-25)14-33-23-20(22(29)27(21)23)26-19(28)11-15-5-3-2-4-6-15/h2-10,20,23H,11-14H2,1H3,(H,26,28)/t20-,23-/m1/s1
    2.1.3 InChI Key
    KFCMZNUGNLCSJQ-NFBKMPQASA-N
    2.1.4 Canonical SMILES
    COC1=CC=C(C=C1)COC(=O)C2=C(CSC3N2C(=O)C3NC(=O)CC4=CC=CC=C4)CCl
    2.1.5 Isomeric SMILES
    COC1=CC=C(C=C1)COC(=O)C2=C(CS[C@H]3N2C(=O)[C@H]3NC(=O)CC4=CC=CC=C4)CCl
    2.2 Other Identifiers
    2.2.1 UNII
    T517UKN60D
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 104146-10-3

    2. Gcle

    3. (6r,7r)-4-methoxybenzyl 3-(chloromethyl)-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

    4. T517ukn60d

    5. 7-phenylacetamido-3-chloromethyl-3-cephem-4-carboxylic Acid-p-methoxybenzyl Ester

    6. (4-methoxyphenyl)methyl (6r,7r)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

    7. (4-methoxyphenyl)methyl (6r)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

    8. Unii-t517ukn60d

    9. Mfcd00191253

    10. 7-phenylacetamido-3-chloromethylcephem-4-carbonic Acid P-methoxybenzyl Ester

    11. 5-thia-1-azabicyclo(4,2,0)oct-2-ene-2-carboxylic Acid, 3-(chloromethyl)-8-oxo-7-((phenylacetyl)amino)-, (4-methoxyphenyl)methyl Ester, (6r-trans)-

    12. Amy233

    13. Chembl385813

    14. Schembl6281688

    15. 4-methoxybenzyl 3-(chloromethyl)-7-(2-phenylacetamido)-3-cephem-4-carboxylate

    16. Dtxsid101009945

    17. Gcle:intermediate For Cephalosporin

    18. Zinc21297251

    19. Akos015919832

    20. Akos024258507

    21. Akos032960711

    22. Cs-w019349

    23. 3-chloromethyl-7-(2-phenylacetamido)-3-cephem-4-carboxylic Acid 4-methoxybenzyl Ester

    24. 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid,3-(chloromethyl)-8-oxo-7-[(phenylacetyl)amino]-,(4-methoxyphenyl)methyl Ester, (6r,7r)-

    25. As-15035

    26. M2411

    27. 146g103

    28. Q27289677

    29. 4-methoxybenzyl3-chloromethyl-7-(2-phenylacetamido)-3-cephem-4-carboxylate

    30. P-methoxybenzyl 7beta-phenylacetamido-3-chloromethyl-3-cephem-4-carboxylate

    31. P-methoxybenzyl 7beta-phenylacetamido-3-chloromethyl-3-cephem-4carboxylate

    32. (6r, 7r)-7-phenylacetamido-3-chloromethylceph-3-em-4-carboxylic Acid P-methoxybenzyl Ester

    33. 4-methoxybenzyl 3-chloromethyl-7-(2-phenyl-acetamido)-3-cephem-4-carboxylate

    34. 7beta-phenylacetamido-3-chloromethyl-3-cephem-4-carboxylic Acid P-methoxybenzyl Ester

    35. (6r,6beta)-3-chloromethyl-8-oxo-7alpha-(phenylacetylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid 4-methoxybenzyl Ester

    36. (6r,7r)-4-methoxybenzyl3-(chloromethyl)-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

    37. 4-methoxybenzyl (6r,7r)-3-(chloromethyl)-8-oxo-7-((phenylacetyl)amino)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate

    38. 4-methoxybenzyl (6r,7r)-3-(chloromethyl)-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

    39. 5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic Acid, 3-(chloromethyl)-8-oxo-7-((phenylacetyl)amino)-, (4-methoxyphenyl)methyl Ester, (6r,7r)-

    2.4 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 487.0 g/mol
    Molecular Formula C24H23ClN2O5S
    XLogP32.7
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count9
    Exact Mass486.1016207 g/mol
    Monoisotopic Mass486.1016207 g/mol
    Topological Polar Surface Area110 Ų
    Heavy Atom Count33
    Formal Charge0
    Complexity777
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1