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    CAS 158722-22-6 manufacturers and suppliers on PharmaCompass

    Client Email Product

    (4S)-2,4beta-Diphenyl-2-oxazoline-5alpha-carboxylic acid

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    PharmaCompass
    (4S)-2,4beta-Diphenyl-2-oxazoline-5alpha-carboxylic acid
    Also known as: 158722-22-6, (4s,5r)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylic acid, Schembl3762198, Dtxsid40430827, Amy21996, Mfcd22494932
    Molecular Formula
    C16H13NO3
    Molecular Weight
    267.28  g/mol
    InChI Key
    BPBOFBFRBITMMR-UONOGXRCSA-N
    1 2D Structure

    (4S)-2,4beta-Diphenyl-2-oxazoline-5alpha-carboxylic acid

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4S,5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylic acid
    2.1.2 InChI
    InChI=1S/C16H13NO3/c18-16(19)14-13(11-7-3-1-4-8-11)17-15(20-14)12-9-5-2-6-10-12/h1-10,13-14H,(H,18,19)/t13-,14+/m0/s1
    2.1.3 InChI Key
    BPBOFBFRBITMMR-UONOGXRCSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C=C1)C2C(OC(=N2)C3=CC=CC=C3)C(=O)O
    2.1.5 Isomeric SMILES
    C1=CC=C(C=C1)[C@H]2[C@@H](OC(=N2)C3=CC=CC=C3)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 158722-22-6

    2. (4s,5r)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylic Acid

    3. Schembl3762198

    4. Dtxsid40430827

    5. Amy21996

    6. Mfcd22494932

    7. Zinc33962815

    8. Akos015999667

    9. Cs-0210936

    10. F12547

    11. A851759

    12. (4s)-2,4beta-diphenyl-2-oxazoline-5alpha-carboxylic Acid

    13. (4s,5r)-2,4-diphenyl-4,5-dihydrooxazole-5-carboxylicacid

    14. (4s-trans)-4,5-dihydro-2 4-diphenyl-5-oxazolecarboxylic Acid

    15. (4s-trans)-4,5-dihydro-2,4-diphenyl-5-oxazolecarboxylic Acid

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 267.28 g/mol
    Molecular Formula C16H13NO3
    XLogP32.8
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count3
    Exact Mass267.08954328 g/mol
    Monoisotopic Mass267.08954328 g/mol
    Topological Polar Surface Area58.9 Ų
    Heavy Atom Count20
    Formal Charge0
    Complexity381
    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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