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    CAS 160233-25-0

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    CAS 160233-25-0
    Also known as: 3-amino-1-chloro-4-phenyl-butanol-2-yl, (2r,3s)-3-amino-1-chloro-4-phenyl-butan-2-ol, Schembl996512, Yxwoybqzwslsmu-uwvggrqhsa-n, Db04415, 160233-25-0
    Molecular Formula
    C10H14ClNO
    Molecular Weight
    199.68  g/mol
    InChI Key
    YXWOYBQZWSLSMU-UWVGGRQHSA-N
    1 2D Structure

    CAS 160233-25-0

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2R,3S)-3-amino-1-chloro-4-phenylbutan-2-ol
    2.1.2 InChI
    InChI=1S/C10H14ClNO/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9-10,13H,6-7,12H2/t9-,10-/m0/s1
    2.1.3 InChI Key
    YXWOYBQZWSLSMU-UWVGGRQHSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C=C1)CC(C(CCl)O)N
    2.1.5 Isomeric SMILES
    C1=CC=C(C=C1)C[C@@H]([C@H](CCl)O)N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 3-amino-1-chloro-4-phenyl-butanol-2-yl

    2. (2r,3s)-3-amino-1-chloro-4-phenyl-butan-2-ol

    3. Schembl996512

    4. Yxwoybqzwslsmu-uwvggrqhsa-n

    5. Db04415

    6. 160233-25-0

    7. Pd006234

    8. (2s,3r)-2-amino-4-chloro-1-phenylbutan-3-ol

    9. Q27095205

    2.3 Create Date
    2005-11-29
    3 Chemical and Physical Properties
    Molecular Weight 199.68 g/mol
    Molecular Formula C10H14ClNO
    XLogP31.3
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count4
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area46.2
    Heavy Atom Count13
    Formal Charge0
    Complexity137
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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