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    BUILDING BLOCK

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    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
    CAS 104146-10-3
    1 2D Structure

    CAS 104146-10-3

    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

    BUILDING BLOCK

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    Hubei Ling Sheng Pharmaceutical Co., L...

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    Hubei Ling Sheng Pharmaceutical Co., L...

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    CAS Number : 104146-10-3

    End Use API :

    End Use API : Cephalosporin

    About the Company : Hubei Ling Sheng Pharmaceutical Co., Ltd. was established in December 29, 2010, the company is located in Xiangyang City, Hubei Province Xiangcheng Economic Development Zone, is a key i...

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