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Also known as: 209860-88-8, Tafluprost (free acid), Afp-172, Unii-wtv8epz396, Wtv8epz396, 5-heptenoic acid, 7-((1r,2r,3r,5s)-2-((1e)-3,3-difluoro-4-phenoxy-1-buten-1-yl)-3,5-dihydroxycyclopentyl)-, (5z)-
Molecular Formula
C22H28F2O5
Molecular Weight
410.5  g/mol
InChI Key
KIQXRQVVYTYYAZ-VKVYFNERSA-N
FDA UNII
WTV8EPZ396

CAS 209860-88-8
1 2D Structure

CAS 209860-88-8

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
2.1.2 InChI
InChI=1S/C22H28F2O5/c23-22(24,15-29-16-8-4-3-5-9-16)13-12-18-17(19(25)14-20(18)26)10-6-1-2-7-11-21(27)28/h1,3-6,8-9,12-13,17-20,25-26H,2,7,10-11,14-15H2,(H,27,28)/b6-1-,13-12+/t17-,18-,19+,20-/m1/s1
2.1.3 InChI Key
KIQXRQVVYTYYAZ-VKVYFNERSA-N
2.1.4 Canonical SMILES
C1C(C(C(C1O)C=CC(COC2=CC=CC=C2)(F)F)CC=CCCCC(=O)O)O
2.1.5 Isomeric SMILES
C1[C@@H]([C@@H]([C@H]([C@@H]1O)/C=C/C(COC2=CC=CC=C2)(F)F)C/C=C\CCCC(=O)O)O
2.2 Other Identifiers
2.2.1 UNII
WTV8EPZ396
2.3 Synonyms
2.3.1 MeSH Synonyms

1. (5z)-7-((1r,2r, 3r,5s)-2-((1e)-3,3-difluoro-4-phenoxy -1-butenyl)-3,5-dihydroxycyclopentyl)-5-heptenoic Acid

2. 7-(2-(3,3-difluoro-4-phenoxy -1-butenyl)-3,5-dihydroxycyclopentyl)-5-heptenoic Acid

3. Afp-172

2.3.2 Depositor-Supplied Synonyms

1. 209860-88-8

2. Tafluprost (free Acid)

3. Afp-172

4. Unii-wtv8epz396

5. Wtv8epz396

6. 5-heptenoic Acid, 7-((1r,2r,3r,5s)-2-((1e)-3,3-difluoro-4-phenoxy-1-buten-1-yl)-3,5-dihydroxycyclopentyl)-, (5z)-

7. (z)-7-((1r,2r,3r,5s)-2-((e)-3,3-difluoro-4-phenoxybut-1-en-1-yl)-3,5-dihydroxycyclopentyl)hept-5-enoic Acid

8. 5-heptenoic Acid, 7-[(1r,2r,3r,5s)-2-[(1e)-3,3-difluoro-4-phenoxy-1-buten-1-yl]-3,5-dihydroxycyclopentyl]-, (5z)-

9. 9alpha,11alpha-dihydroxy-15,15-difluoro-16-phenoxy-17,18,19,20-tetranor-prosta-5z,13e-dien-1-oic Acid

10. Tafluprostacid

11. Taluprost Acid

12. Gtpl7452

13. Schembl5575658

14. Afp-175

15. Hms3649d22

16. (z)-7-[(1r,2r,3r,5s)-2-[(e)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic Acid

17. Amy30133

18. Ex-a4658

19. Hy-b0601

20. Zinc34059866

21. Bt179039

22. Cs-0092969

23. E72629

24. Sr-01000946706

25. J-502621

26. Sr-01000946706-1

27. Q27088924

28. (5e)-7-{2-[(1e)-3,3-difluoro-4-phenoxy-1-buten-1-yl]-3,5-dihydroxycyclopentyl}-5-heptenoic Acid

29. (5z)-7-((1r,2r,3r,5s)-2-((e)-3,3-difluoro-4-phenoxybut-1-enyl)-3,5-dihydroxycyclopentyl)hept-5-enoic Acid

30. (z)-7-((1r,2r,3r,5s)-2-((e)-3,3-difluoro-4-phenoxybut-1-en-1-yl)-3,5-dihydroxy Cyclopentyl)hept-5-enoic Acid

31. (z)-7-((1r,2r,3r,s)-2-((e)-3,3-difluoro-4-phenoxybut-1-en-1-yl)-3,5-dihydroxy Cyclopentyl)hept-5-enoic Acid

32. (z)-7-[(1r,2r,3r,5s)-2-[(e)-3,3-difluoro-4-(phenoxy)but-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic Acid

33. 16-phenoxy-15-deoxy-15,15-difluoro-17,18,19,20-tetranor-prostaglandin F2 Inverted Exclamation Marka

2.4 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 410.5 g/mol
Molecular Formula C22H28F2O5
XLogP33.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Exact Mass410.19048031 g/mol
Monoisotopic Mass410.19048031 g/mol
Topological Polar Surface Area87 Ų
Heavy Atom Count29
Formal Charge0
Complexity557
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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