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    CAS 376608-71-8

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 376608-71-8, (1r,2s)-2-(3,4-difluorophenyl)cyclopropanaminium (2r)-hydroxy(phenyl)ethanoate, Th0osf4lf9, (1r,2s)-2-(3,4-difluorophenyl)cyclopropanamine (2r)-hydroxy(phenyl)ethanoate, (1r,2s)-2-(3,4-difluorophenyl)cyclopropan-1-amine;(2r)-2-hydroxy-2-phenylacetic acid, (1r,2s)-2-(3,4-difluorophenyl)cyclopropanamine r-mandelate
    Molecular Formula
    C17H17F2NO3
    Molecular Weight
    321.32  g/mol
    InChI Key
    GUESUQPLVFMJIT-KLTOLQSASA-N
    FDA UNII
    TH0OSF4LF9
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1R,2S)-2-(3,4-difluorophenyl)cyclopropan-1-amine;(2R)-2-hydroxy-2-phenylacetic acid
    2.1.2 InChI
    InChI=1S/C9H9F2N.C8H8O3/c10-7-2-1-5(3-8(7)11)6-4-9(6)12;9-7(8(10)11)6-4-2-1-3-5-6/h1-3,6,9H,4,12H2;1-5,7,9H,(H,10,11)/t6-,9+;7-/m01/s1
    2.1.3 InChI Key
    GUESUQPLVFMJIT-KLTOLQSASA-N
    2.1.4 Canonical SMILES
    C1C(C1N)C2=CC(=C(C=C2)F)F.C1=CC=C(C=C1)C(C(=O)O)O
    2.1.5 Isomeric SMILES
    C1[C@H]([C@@H]1N)C2=CC(=C(C=C2)F)F.C1=CC=C(C=C1)[C@H](C(=O)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    TH0OSF4LF9
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 376608-71-8

    2. (1r,2s)-2-(3,4-difluorophenyl)cyclopropanaminium (2r)-hydroxy(phenyl)ethanoate

    3. Th0osf4lf9

    4. (1r,2s)-2-(3,4-difluorophenyl)cyclopropanamine (2r)-hydroxy(phenyl)ethanoate

    5. (1r,2s)-2-(3,4-difluorophenyl)cyclopropan-1-amine;(2r)-2-hydroxy-2-phenylacetic Acid

    6. (1r,2s)-2-(3,4-difluorophenyl)cyclopropanamine R-mandelate

    7. (1r,2s)-2-(3,4-difluorophenyl)cyclopropanamine (r)-2-hydroxy-2-phenylacetic Acid

    8. Trans-(1r,2s)-2-(3,4-difluorophenyl)cyclopropanamine (2r)-2-hydroxy-2-phenylethanoate

    9. (alphar)-alpha-hydroxybenzeneacetic Acid Compd. With (1r,2s)-2-(3,4-difluorophenyl)cyclopropanamine

    10. (1r,2s)-2-(3,4-difluorophenyl)cyclopropan-1-amine; (2r)-2-hydroxy-2-phenylacetic Acid

    11. Ex-7182

    12. Unii-th0osf4lf9

    13. Ambz0379

    14. Ticagrelor Related Compound 107

    15. Dtxsid60433193

    16. Cs-m1881

    17. Mfcd21362980

    18. Akos022186450

    19. Am85747

    20. Ac-27491

    21. As-51549

    22. P12919

    23. Ticagrelor Related Compound A [usp-rs]

    24. (1r,2s)-2-(3,4-difluorophenyl)cyclopropanamine D-mandelic Acid

    25. (1r,2r)-2-(3,4-difluorophenyl) Cyclopropanamine (s)-(carboxylato(phenyl) Methyl)holmium

    26. (1r,2s)-2-(3,4-difluorophenyl)cyclopropan-1-amine (2r)-2-hydroxy-2-phenylacetic Acid

    27. (1r,2s)-2-(3,4-difluorophenyl)cyclopropan-1-amine (2r)-2-hydroxy-2-phenylacetic Acid

    28. (1r,2s)-2-(3,4-difluorophenyl)cyclopropanamine(r)-2-hydroxy-2-phenylacetate

    29. (1r,2s)-2-(3,4-difluorophenyl)cyclopropanamine; (r)-2-hydroxy-2-phenylacetate

    30. (2r)-hydroxy(phenyl)acetic Acid--(1r,2s)-2-(3,4-difluorophenyl)cyclopropan-1-amine (1/1)

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 321.32 g/mol
    Molecular Formula C17H17F2NO3
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count3
    Exact Mass321.11764973 g/mol
    Monoisotopic Mass321.11764973 g/mol
    Topological Polar Surface Area83.6 Ų
    Heavy Atom Count23
    Formal Charge0
    Complexity312
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2