CAS 287930-77-2

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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 Formula	C₂₉H₂₈ClNO₂
Molecular Weight	458.0 g/mol
XLogP3	6.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Exact Mass	457.1808568 g/mol
Monoisotopic Mass	457.1808568 g/mol
Topological Polar Surface Area	53.4 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	637
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1