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    CAS 210095-58-2

    BUILDING BLOCK

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    2D Structure
    Also known as: 210095-58-2, 2-[(s)-(4-chlorophenyl)(4-piperidinyloxy)methyl]pyridine (2r,3r)-2,3-dihydroxybutanedioate, Pyridine, 2-[(s)-(4-chlorophenyl)(4-piperidinyloxy)methyl]-, (2r,3r)-2,3-dihydroxybutanedioate (1:1), 2-((s)-(4-chlorophenyl)(4-piperidinyloxy)methyl)pyridine (2r,3r)-2,3-dihydroxybutanedioate, Schembl8638485, Mfcd17019358
    Molecular Formula
    C21H25ClN2O7
    Molecular Weight
    452.9  g/mol
    InChI Key
    MLVGFEZTZHIUGZ-YRSVLNEHSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[(S)-(4-chlorophenyl)-piperidin-4-yloxymethyl]pyridine;(2R,3R)-2,3-dihydroxybutanedioic acid
    2.1.2 InChI
    InChI=1S/C17H19ClN2O.C4H6O6/c18-14-6-4-13(5-7-14)17(16-3-1-2-10-20-16)21-15-8-11-19-12-9-15;5-1(3(7)8)2(6)4(9)10/h1-7,10,15,17,19H,8-9,11-12H2;1-2,5-6H,(H,7,8)(H,9,10)/t17-;1-,2-/m01/s1
    2.1.3 InChI Key
    MLVGFEZTZHIUGZ-YRSVLNEHSA-N
    2.1.4 Canonical SMILES
    C1CNCCC1OC(C2=CC=C(C=C2)Cl)C3=CC=CC=N3.C(C(C(=O)O)O)(C(=O)O)O
    2.1.5 Isomeric SMILES
    C1CNCCC1O[C@@H](C2=CC=C(C=C2)Cl)C3=CC=CC=N3.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 210095-58-2

    2. 2-[(s)-(4-chlorophenyl)(4-piperidinyloxy)methyl]pyridine (2r,3r)-2,3-dihydroxybutanedioate

    3. Pyridine, 2-[(s)-(4-chlorophenyl)(4-piperidinyloxy)methyl]-, (2r,3r)-2,3-dihydroxybutanedioate (1:1)

    4. 2-((s)-(4-chlorophenyl)(4-piperidinyloxy)methyl)pyridine (2r,3r)-2,3-dihydroxybutanedioate

    5. Schembl8638485

    6. Mfcd17019358

    7. Akos025401863

    8. Ac-26431

    9. Ds-19475

    10. Cs-0005954

    11. D72450

    12. A924494

    13. 2-[(s)-(4-chlorophenyl)(4-piperidinyloxy)methyl]pyridine L-tartrate

    14. (s)-2-((4-chlorophenyl)(piperidin-4-yloxy)methyl)pyridine(2r,3r)-2,3-dihydroxysuccinate

    15. 2-[(s)-(4-chlorophenyl)-piperidin-4-yloxymethyl]pyridine;(2r,3r)-2,3-dihydroxybutanedioic Acid

    16. Pyridine,2-[(s)-(4-chlorophenyl)(4-piperidinyloxy)methyl]-,(2r,3r)-2,3-dihydroxybutanedioate

    2.3 Create Date
    2012-11-30
    3 Chemical and Physical Properties
    Molecular Weight 452.9 g/mol
    Molecular Formula C21H25ClN2O7
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count7
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area149
    Heavy Atom Count31
    Formal Charge0
    Complexity435
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2