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    CAS 77497-97-3

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 77497-97-3, 7o3f0js1zo, (s)-1,2,3,4-tetrahydro-3-isoquinoline-carboxylic acid benzyl ester ptsa salt, (s)-3-benzyloxycarbonyl-1,2,3,4-tetrahydro-isoquinolinium 4-methylbenzenesulfonate, Benzyl (3s)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;4-methylbenzenesulfonic acid, 3-benzyloxycarbonyl-1,2,3,4-tetrahydro-isoquinolinium tosylate, (s)-
    Molecular Formula
    C24H25NO5S
    Molecular Weight
    439.5  g/mol
    InChI Key
    PSMBIFNNFMRIMV-NTISSMGPSA-N
    FDA UNII
    7O3F0JS1ZO
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;4-methylbenzenesulfonic acid
    2.1.2 InChI
    InChI=1S/C17H17NO2.C7H8O3S/c19-17(20-12-13-6-2-1-3-7-13)16-10-14-8-4-5-9-15(14)11-18-16;1-6-2-4-7(5-3-6)11(8,9)10/h1-9,16,18H,10-12H2;2-5H,1H3,(H,8,9,10)/t16-;/m0./s1
    2.1.3 InChI Key
    PSMBIFNNFMRIMV-NTISSMGPSA-N
    2.1.4 Canonical SMILES
    CC1=CC=C(C=C1)S(=O)(=O)O.C1C(NCC2=CC=CC=C21)C(=O)OCC3=CC=CC=C3
    2.1.5 Isomeric SMILES
    CC1=CC=C(C=C1)S(=O)(=O)O.C1[C@H](NCC2=CC=CC=C21)C(=O)OCC3=CC=CC=C3
    2.2 Other Identifiers
    2.2.1 UNII
    7O3F0JS1ZO
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 77497-97-3

    2. 7o3f0js1zo

    3. (s)-1,2,3,4-tetrahydro-3-isoquinoline-carboxylic Acid Benzyl Ester Ptsa Salt

    4. (s)-3-benzyloxycarbonyl-1,2,3,4-tetrahydro-isoquinolinium 4-methylbenzenesulfonate

    5. Benzyl (3s)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;4-methylbenzenesulfonic Acid

    6. 3-benzyloxycarbonyl-1,2,3,4-tetrahydro-isoquinolinium Tosylate, (s)-

    7. Mfcd00799478

    8. Unii-7o3f0js1zo

    9. Ec 406-960-0

    10. Schembl9763993

    11. Akos027256636

    12. Cs-w011603

    13. Benzyl(s)-(-)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylatep-toluenesulfonicacidsalt

    14. As-31057

    15. 497b973

    16. A839116

    17. Benzyl (s)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate Tosylate

    18. (s)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic Acid Benzyl Ester Tosylate

    19. Benzyl (s)-(-)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate Tosylate

    20. (s)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic Acid Benzyl Ester;

    21. Benzyl (3s)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate 4-methylbenzenesulfonate (1:1)

    22. Benzyl (s)-(-)-1,2,3,4-tetrahydro-3-isoquinoline-carboxylate P-toluenesulfonic Acid Salt

    23. 3-isoquinolinecarboxylic Acid, 1,2,3,4-tetrahydro-, Phenylmethyl Ester, (3s)-, 4-methylbenzenesulfonate (1:1)

    24. Benzyl (s)-(-)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate P-toluenesulfonic Acid Salt (h-tic-obn.tsoh)

    25. Benzyl (s)-(-)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate P-toluenesulfonic Acid Salt, 97%

    2.4 Create Date
    2007-02-08
    3 Chemical and Physical Properties
    Molecular Weight 439.5 g/mol
    Molecular Formula C24H25NO5S
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count5
    Exact Mass439.14534407 g/mol
    Monoisotopic Mass439.14534407 g/mol
    Topological Polar Surface Area101 Ų
    Heavy Atom Count31
    Formal Charge0
    Complexity531
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2