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    CAS 113479-65-5

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 113479-65-5, (6r,7r)-4-methoxybenzyl 7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate hydrochloride, 7-amino-3 chloromethyl-3-cephem-4-carboxylic acid p-methoxybenzyl ester hydrochloride, (4-methoxyphenyl)methyl (6r,7r)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate hydrochloride, (4-methoxyphenyl)methyl (6r,7r)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride, 7-amino-3-chloromethyl-3-cephem-4-carboxylic acid p-methoxybenzyl ester, hcl
    Molecular Formula
    C16H18Cl2N2O4S
    Molecular Weight
    405.3  g/mol
    InChI Key
    LYIIGHOYDRRHAJ-XRZFDKQNSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
    2.1.2 InChI
    InChI=1S/C16H17ClN2O4S.ClH/c1-22-11-4-2-9(3-5-11)7-23-16(21)13-10(6-17)8-24-15-12(18)14(20)19(13)15;/h2-5,12,15H,6-8,18H2,1H3;1H/t12-,15-;/m1./s1
    2.1.3 InChI Key
    LYIIGHOYDRRHAJ-XRZFDKQNSA-N
    2.1.4 Canonical SMILES
    COC1=CC=C(C=C1)COC(=O)C2=C(CSC3N2C(=O)C3N)CCl.Cl
    2.1.5 Isomeric SMILES
    COC1=CC=C(C=C1)COC(=O)C2=C(CS[C@H]3N2C(=O)[C@H]3N)CCl.Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 113479-65-5

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

    3. 7-amino-3 Chloromethyl-3-cephem-4-carboxylic Acid P-methoxybenzyl Ester Hydrochloride

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

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

    6. 7-amino-3-chloromethyl-3-cephem-4-carboxylic Acid P-methoxybenzyl Ester, Hcl

    7. Mfcd00191255

    8. Lyiighoydrrhaj-xrzfdkqnsa-n

    9. Ec 601-254-0

    10. C16h18cl2n2o4s

    11. Schembl3108183

    12. Dtxsid70554722

    13. Akos007930461

    14. Cs-w018897

    15. Gs-3595

    16. 7-amino-3-chloromethyl-3-cephem-4-carboxylic Acidp-methoxybenzyl Ester Hydrochloride

    17. (6r,7r)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid (4-methoxyphenyl)methyl Ester Hydrochloride

    18. 4-methoxybenzyl (6r,7r)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate Hydrochloride (1:1)

    19. J-002968

    20. 7-amino-3-chloromethyl-3-cephem-4-carboxylic Acid P-methoxybenzyl Ester Hcl

    21. 4-methoxybenzyl 7 Beta-amino-3-chloromethyl-ceph-3-em-4-carboxylate Hydrochloride

    22. 4-methoxybenzyl 7beta-amino-3-chloromethyl-3-cephem-4-carboxylate Hydrochloride

    23. 7-amino-3-chloromethyl-3-cephem-4-carboxylic Acid P-methoxybenzyl Ester,hcl

    24. (4-methoxyphenyl)methyl (6r,7r)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate--hydrogen Chloride (1/1)

    25. (6r,7r)-4-methoxybenzyl 7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Hcl

    26. (6r,7r)-4-methoxybenzyl7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylatehydrochloride

    27. 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid, 7-amino-3-(chloromethyl)-8-oxo-, (4-methoxyphenyl)methyl Ester, Monohydrochloride, (6r,7r)- (9ci)

    2.3 Create Date
    2007-02-09
    3 Chemical and Physical Properties
    Molecular Weight 405.3 g/mol
    Molecular Formula C16H18Cl2N2O4S
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count6
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area107
    Heavy Atom Count25
    Formal Charge0
    Complexity548
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2