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    CAS 210558-66-0

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 210558-66-0, 72qsq2q85m, 528ke5n016, (1r,2s)-1-phenyl-2-pyrrolidin-1-ylpropan-1-ol;hydrochloride, 1-phenyl-2-(pyrrolidin-1-yl)propan-1-ol hydrochloride, threo-, (1r,2s)-(+)-1-phenyl-2-(1-pyrrolidinyl)propan-1-ol hydrochloride
    Molecular Formula
    C13H20ClNO
    Molecular Weight
    241.76  g/mol
    InChI Key
    PMKBLGNPWCWAAH-JZKFLRDJSA-N
    FDA UNII
    72QSQ2Q85M
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1R,2S)-1-phenyl-2-pyrrolidin-1-ylpropan-1-ol;hydrochloride
    2.1.2 InChI
    InChI=1S/C13H19NO.ClH/c1-11(14-9-5-6-10-14)13(15)12-7-3-2-4-8-12;/h2-4,7-8,11,13,15H,5-6,9-10H2,1H3;1H/t11-,13-;/m0./s1
    2.1.3 InChI Key
    PMKBLGNPWCWAAH-JZKFLRDJSA-N
    2.1.4 Canonical SMILES
    CC(C(C1=CC=CC=C1)O)N2CCCC2.Cl
    2.1.5 Isomeric SMILES
    C[C@@H]([C@@H](C1=CC=CC=C1)O)N2CCCC2.Cl
    2.2 Other Identifiers
    2.2.1 UNII
    72QSQ2Q85M
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 210558-66-0

    2. 72qsq2q85m

    3. 528ke5n016

    4. (1r,2s)-1-phenyl-2-pyrrolidin-1-ylpropan-1-ol;hydrochloride

    5. 1-phenyl-2-(pyrrolidin-1-yl)propan-1-ol Hydrochloride, Threo-

    6. (1r,2s)-(+)-1-phenyl-2-(1-pyrrolidinyl)propan-1-ol Hydrochloride

    7. 1-phenyl-2-(pyrrolidin-1-yl)propan-1-ol Hydrochloride, (1r,2s)-

    8. Unii-72qsq2q85m

    9. Schembl8002216

    10. Unii-528ke5n016

    11. Threo-dihydro-alpha-pyrrolidinopropiophenone Hydrochloride

    12. (+)-threo-dihydro-alpha-pyrrolidinopropiophenone Hydrochloride

    13. (1r,2s)-1-phenyl-2-(pyrrolidin-1-yl)propan-1-ol Hydrochloride

    14. Threo-dihydro-.alpha.-pyrrolidinopropiophenone Hydrochloride

    15. (+)-threo-dihydro-.alpha.-pyrrolidinopropiophenone Hydrochloride

    16. 1-pyrrolidineethanol, Beta-methyl-alpha-phenyl-, Hydrochloride (1:1), (alphar,betas)-

    17. 1-pyrrolidineethanol, Beta-methyl-alpha-phenyl-, Hydrochloride (1:1), (alphar,betas)-rel-

    18. 1-pyrrolidineethanol, Beta-methyl-alpha-phenyl-, Hydrochloride, (alphar,betas)-

    19. 1-pyrrolidineethanol, .beta.-methyl-.alpha.-phenyl-, Hydrochloride (1:1), (.alpha.r,.beta.s)-

    20. 1-pyrrolidineethanol, .beta.-methyl-.alpha.-phenyl-, Hydrochloride (1:1), (.alpha.r,.beta.s)-rel-

    21. 1-pyrrolidineethanol, .beta.-methyl-.alpha.-phenyl-, Hydrochloride, (.alpha.r,.beta.s)-

    2.4 Create Date
    2012-12-01
    3 Chemical and Physical Properties
    Molecular Weight 241.76 g/mol
    Molecular Formula C13H20ClNO
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count3
    Exact Mass241.1233420 g/mol
    Monoisotopic Mass241.1233420 g/mol
    Topological Polar Surface Area23.5 Ų
    Heavy Atom Count16
    Formal Charge0
    Complexity183
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2