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    Technical details about CAS 137590-32-0, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 137590-32-0

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    PharmaCompass

    Inke S.A: APIs manufacturing plant.

    ChemWerth works in generic API development & supply, non-infringement patent strategy development and regulatory support.

    2D Structure
    1. Also known as: (r)-[(2s,4s,5r)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-[[(1r)-2-methyl-1-propanoyloxypropoxy]-(4-phenylbutyl)phosphoryl]acetic acid, (8a,9r)-cinchonan-9-ol mono[[(s)-[(1r)-2-methyl-1-(1-oxopropoxy)propoxy](4-phenylbutyl)phosphinyl]ac, Cinchonan-9-ol, (8alpha,9r)-, mono[[(s)-[(1r)-2-methyl-1-(1-oxopropoxy)propoxy](4-phenylbutyl)phosphinyl]acetate] (salt) (9ci), Ec 415-820-8, Dtxsid401334999, Akos015999139
    Molecular Formula
    C38H51N2O7P
    Molecular Weight
    678.8  g/mol
    InChI Key
    AMCLPZVIVCCLMU-ZBTQCTNHSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-[[(1R)-2-methyl-1-propanoyloxypropoxy]-(4-phenylbutyl)phosphoryl]acetic acid
    2.1.2 InChI
    InChI=1S/C19H22N2O.C19H29O6P/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17;1-4-18(22)24-19(15(2)3)25-26(23,14-17(20)21)13-9-8-12-16-10-6-5-7-11-16/h2-7,9,13-14,18-19,22H,1,8,10-12H2;5-7,10-11,15,19H,4,8-9,12-14H2,1-3H3,(H,20,21)/t13-,14-,18-,19+;19-,26?/m01/s1
    2.1.3 InChI Key
    AMCLPZVIVCCLMU-ZBTQCTNHSA-N
    2.1.4 Canonical SMILES
    CCC(=O)OC(C(C)C)OP(=O)(CCCCC1=CC=CC=C1)CC(=O)O.C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O
    2.1.5 Isomeric SMILES
    CCC(=O)O[C@@H](C(C)C)OP(=O)(CCCCC1=CC=CC=C1)CC(=O)O.C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=CC=NC4=CC=CC=C34)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. (r)-[(2s,4s,5r)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-[[(1r)-2-methyl-1-propanoyloxypropoxy]-(4-phenylbutyl)phosphoryl]acetic Acid

    2. (8a,9r)-cinchonan-9-ol Mono[[(s)-[(1r)-2-methyl-1-(1-oxopropoxy)propoxy](4-phenylbutyl)phosphinyl]ac

    3. Cinchonan-9-ol, (8alpha,9r)-, Mono[[(s)-[(1r)-2-methyl-1-(1-oxopropoxy)propoxy](4-phenylbutyl)phosphinyl]acetate] (salt) (9ci)

    4. Ec 415-820-8

    5. Dtxsid401334999

    6. Akos015999139

    7. (r-(r*,s*))-((2-methyl-1-(1-oxopropoxy)propoxy)-(4-phenylbutyl)phosphinyl) Acetic Acid, (-)-cinchonidine (1:1) Salt

    8. Cs-0197912

    9. (1r)-quinolin-4-yl((2s,4s,5r)-5-vinylquinuclidin-2-yl)methanol 2-(((r)-2-methyl-1-(propionyloxy)propoxy)(4-phenylbutyl)phosphoryl)acetate

    10. (8alpha,9r)-cinchonan-9-ol Mono[[(s)-[(1r)-2-methyl-1-(1-oxopropoxy)propoxy](4-phenylbutyl)phosphinyl]acetate] (salt)

    11. (r)-quinolin-4-yl((1s,2s,4s,5r)-5-vinylquinuclidin-2-yl)methanol2-(((r)-2-methyl-1-(propionyloxy)propoxy)(4-phenylbutyl)phosphoryl)aceticacid(1:1)

    12. [r-(r*,s*)]-[[2-methyl-1-(1-oxopropoxy)-propoxy] (4-phenylbutyl) Phosophinyl]acetic Acid, Cinchonidine Salt

    2.3 Create Date
    2013-05-31
    3 Chemical and Physical Properties
    Molecular Weight 678.8 g/mol
    Molecular Formula C38H51N2O7P
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count16
    Exact Mass678.34338897 g/mol
    Monoisotopic Mass678.34338897 g/mol
    Topological Polar Surface Area126 Ų
    Heavy Atom Count48
    Formal Charge0
    Complexity897
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
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