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    CAS 287930-77-2

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    CAS 287930-77-2
    Also known as: 142569-70-8, 287930-77-2, (s)-1-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propan-1-ol, Montelukast alcohol, Ca9lm1i3ym, 2-[3-(s)-[3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl]-3-hydroxypropyl]phenyl-2-propanol
    Molecular Formula
    C29H28ClNO2
    Molecular Weight
    458.0  g/mol
    InChI Key
    ZSHIDKYITZZTLA-FCPABOFRSA-N
    FDA UNII
    CA9LM1I3YM
    1 2D Structure

    CAS 287930-77-2

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propan-1-ol
    2.1.2 InChI
    InChI=1S/C29H28ClNO2/c1-29(2,33)26-9-4-3-7-21(26)13-17-28(32)23-8-5-6-20(18-23)10-15-25-16-12-22-11-14-24(30)19-27(22)31-25/h3-12,14-16,18-19,28,32-33H,13,17H2,1-2H3/b15-10+/t28-/m0/s1
    2.1.3 InChI Key
    ZSHIDKYITZZTLA-FCPABOFRSA-N
    2.1.4 Canonical SMILES
    CC(C)(C1=CC=CC=C1CCC(C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)O)O
    2.1.5 Isomeric SMILES
    CC(C)(C1=CC=CC=C1CC[C@@H](C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    CA9LM1I3YM
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 142569-70-8

    2. 287930-77-2

    3. (s)-1-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propan-1-ol

    4. Montelukast Alcohol

    5. Ca9lm1i3ym

    6. 2-[3-(s)-[3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl]-3-hydroxypropyl]phenyl-2-propanol

    7. Montelukast (3s)-hydroxy Propanol

    8. (1s)-1-[3-[(e)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propan-1-ol

    9. (s,e)-1-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propan-1-ol

    10. (1s)-1-[3-[(e)-2-(7-chloro-2-quinolyl)vinyl]phenyl]-3-[2-(1-hydroxy-1-methyl-ethyl)phenyl]propan-1-ol

    11. 2-(2-(3(s)-(3-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-hydroxypropyl)phenyl-2-propanol

    12. (s)-1-(3-((e)-2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)-1-propanol

    13. (1s)-1-[3-[(e)-2-(7-chloro-2-quinolyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propan-1-ol

    14. (1s)-1-{3-[(e)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propan-1-ol

    15. (alphas)-alpha-(3-((1e)-2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-2-(1-hydroxy-1-methylethyl)benzenepropanol

    16. (alphas)-alpha-[3-[(1e)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-2-(1-hydroxy-1-methylethyl)benzenepropanol

    17. (s)-1-[3-[(e)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]-1-propanol

    18. Benzenepropanol, Alpha-(3-((1e)-2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-2-(1-hydroxy-1-methylethyl)-, (alphas)-

    19. Benzenepropanol, Alpha-[3-[(1e)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-2-(1-hydroxy-1-methylethyl)-, (alphas)-

    20. Unii-ca9lm1i3ym

    21. Schembl201920

    22. Schembl201921

    23. Montelukast Sodium Intermediate Mk5

    24. Mfcd09038584

    25. Zinc21297983

    26. Akos015896143

    27. Cs-w009644

    28. Ds-1367

    29. Benzenepropanol,a-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-2-(1-hydroxy-1-methylethyl)-, (s)-

    30. D70533

    31. 569c708

    32. J-505415

    33. J-507648

    34. (.alpha.s)-.alpha.-(3-((1e)-2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-2-(1-hydroxy-1-methylethyl)benzenepropanol

    35. (1s)-1-[3-[(e)-2-(7-chloro-(s)-1-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propan-1-ol

    36. (alphas)-alpha-[2-(1-hydroxy-1-methylethyl)phenethyl]-3-[2-(7-chloro-2-quinolinyl)vinyl]benzenemethanol

    37. (s)-1-[3-[2-(7-chloro-2-quinolyl)vinyl]phenyl]-3-[2-(2-hydroxy-2-propyl)phenyl]-1-propanol

    38. (s)-alpha-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-2-(1-hydroxy-1-methylethyl)benzenepropanol

    39. 2-(2-(3(s)-(3-(2-(7-chloro-2-quinolinyl)-ethenyl)phenyl)-3-hydroxypropyl)phenyl)-2-propanol

    40. 2-(2-(3(s)-(3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)- 3-hydroxypropyl)phenyl)-2-propanol

    41. Benzenepropanol, .alpha.-(3-((1e)-2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-2-(1-hydroxy-1-methylethyl)-, (.alpha.s)-

    42. Benzenepropanol,

    43. A-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-2-(1-hydroxy-1-methylethyl)-, (

    44. As)-

    2.4 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 458.0 g/mol
    Molecular Formula C29H28ClNO2
    XLogP36.3
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count7
    Exact Mass457.1808568 g/mol
    Monoisotopic Mass457.1808568 g/mol
    Topological Polar Surface Area53.4 Ų
    Heavy Atom Count33
    Formal Charge0
    Complexity637
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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