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    CAS 129389-67-9

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: D-ritalinic acid, 129389-67-9, Ritalinic acid, d-threo-, Threo-ritalinic acid, d-, (+)-threo-ritalinic acid, 2mnc5y0imu
    Molecular Formula
    C13H17NO2
    Molecular Weight
    219.28  g/mol
    InChI Key
    INGSNVSERUZOAK-VXGBXAGGSA-N
    FDA UNII
    GT4165RS9H
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2R)-2-phenyl-2-[(2R)-piperidin-2-yl]acetic acid
    2.1.2 InChI
    InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)/t11-,12-/m1/s1
    2.1.3 InChI Key
    INGSNVSERUZOAK-VXGBXAGGSA-N
    2.1.4 Canonical SMILES
    C1CCNC(C1)C(C2=CC=CC=C2)C(=O)O
    2.1.5 Isomeric SMILES
    C1CCN[C@H](C1)[C@@H](C2=CC=CC=C2)C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    GT4165RS9H
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Alpha-phenyl-2-piperidineacetic Acid

    2. Ritalinic Acid

    3. Ritalinic Acid, (r*,r*)-(+-)-isomer

    2.3.2 Depositor-Supplied Synonyms

    1. D-ritalinic Acid

    2. 129389-67-9

    3. Ritalinic Acid, D-threo-

    4. Threo-ritalinic Acid, D-

    5. (+)-threo-ritalinic Acid

    6. 2mnc5y0imu

    7. Dl-threo-ritalinic Acid

    8. Gt4165rs9h

    9. (2r)-2-phenyl-2-[(2r)-piperidin-2-yl]acetic Acid

    10. 54631-24-2

    11. Unii-2mnc5y0imu

    12. Unii-gt4165rs9h

    13. D-threo Ritalinic Acid

    14. Ethylphenidate Acid

    15. Methylphenidate Acid

    16. Alpha-phenyl-2-piperidineacetic Acid, Threo, (+/-)

    17. 2-piperidineacetic Acid, Alpha-phenyl-, (alphar,2r)-

    18. Schembl6099068

    19. Zinc5934432

    20. (2r)-2-phenyl-2-[(r)-2-piperidinyl]acetic Acid

    21. Methylphenidate Related Compound A [usp Impurity]

    22. .alpha.-phenyl-2-piperidineacetic Acid, Threo-(+/-)-

    23. Methylphenidate Hydrochloride Impurity A [ep Impurity]

    24. 2-piperidineacetic Acid, .alpha.-phenyl-, (.alpha.r,2r)-

    25. 2-piperidineacetic Acid, .alpha.-phenyl-, (.alpha.r,2r)-rel-

    2.4 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 219.28 g/mol
    Molecular Formula C13H17NO2
    XLogP3-2.4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count3
    Exact Mass219.125928785 g/mol
    Monoisotopic Mass219.125928785 g/mol
    Topological Polar Surface Area49.3 Ų
    Heavy Atom Count16
    Formal Charge0
    Complexity236
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1