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    Technical details about CAS 127199-27-3, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 127199-27-3

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    2D Structure
    1. Also known as: 127199-27-3, 8-chloro-6,7-difluoro-1-[(1r,2s)-2-fluorocyclopropyl]-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid, 8-chloro-6,7-difluoro-1-[(1r,2s)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid, 3-quinolinecarboxylic acid, 8-chloro-6,7-difluoro-1-[(1r,2s)-2-fluorocyclopropyl]-1,4-dihydro-4-oxo-, 8-chloro-6,7-difluoro-1-[(1r,2s)-2-fluorocyclopropyl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid, Schembl500581
    Molecular Formula
    C13H7ClF3NO3
    Molecular Weight
    317.65  g/mol
    InChI Key
    HYNVUCYYHOBXLB-POYBYMJQSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    8-chloro-6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
    2.1.2 InChI
    InChI=1S/C13H7ClF3NO3/c14-9-10(17)7(16)1-4-11(9)18(8-2-6(8)15)3-5(12(4)19)13(20)21/h1,3,6,8H,2H2,(H,20,21)/t6-,8+/m0/s1
    2.1.3 InChI Key
    HYNVUCYYHOBXLB-POYBYMJQSA-N
    2.1.4 Canonical SMILES
    C1C(C1F)N2C=C(C(=O)C3=CC(=C(C(=C32)Cl)F)F)C(=O)O
    2.1.5 Isomeric SMILES
    C1[C@H]([C@H]1F)N2C=C(C(=O)C3=CC(=C(C(=C32)Cl)F)F)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 127199-27-3

    2. 8-chloro-6,7-difluoro-1-[(1r,2s)-2-fluorocyclopropyl]-1,4-dihydro-4-oxo-3-quinolinecarboxylic Acid

    3. 8-chloro-6,7-difluoro-1-[(1r,2s)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic Acid

    4. 3-quinolinecarboxylic Acid, 8-chloro-6,7-difluoro-1-[(1r,2s)-2-fluorocyclopropyl]-1,4-dihydro-4-oxo-

    5. 8-chloro-6,7-difluoro-1-[(1r,2s)-2-fluorocyclopropyl]-4-oxo-1,4-dihydroquinoline-3-carboxylic Acid

    6. Schembl500581

    7. Ampd00255

    8. Dtxsid50440139

    9. Mfcd23701744

    10. Zinc38882627

    11. Akos016012124

    12. Am85537

    13. Ds-2831

    14. 8-chloro-6,7-difluoro-1-((1r,2s)-2-fluorocyclopropyl)-4-oxo-1,4-dihydroquinoline-3-carboxylicacid

    15. Cs-0157870

    16. C72132

    17. A854851

    18. 8-chloro-6,7-difluoro-1-[(1r,2s)-2-fluorocyclopropyl]-1,4-dihydro-4-oxoquinoline-3-carboxylic Acid

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 317.65 g/mol
    Molecular Formula C13H7ClF3NO3
    XLogP33.4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count2
    Exact Mass317.0066553 g/mol
    Monoisotopic Mass317.0066553 g/mol
    Topological Polar Surface Area57.6 Ų
    Heavy Atom Count21
    Formal Charge0
    Complexity529
    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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