CAS 63676-22-2

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5 End Use APIs
26 Related Intermediates

Chemistry

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Also known as: 63676-22-2, Raloxifene core, 2-(4-hydroxyphenyl)benzo[b]thiophene-6-ol, Estrogen receptor modulator 1, 2-(4-hydroxyphenyl)-1-benzothiophen-6-ol, 2-(4-hydroxyphenyl)-benzo[b]thiophene-6-ol

Molecular Formula

C₁₄H₁₀O₂S

Molecular Weight

242.29 g/mol

InChI Key

MDGWZLQPNOETLH-UHFFFAOYSA-N

FDA UNII

8ZK5PJ1CM3

1 2D Structure

CAS 63676-22-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(4-hydroxyphenyl)-1-benzothiophen-6-ol

2.1.2 InChI

InChI=1S/C14H10O2S/c15-11-4-1-9(2-5-11)13-7-10-3-6-12(16)8-14(10)17-13/h1-8,15-16H

2.1.3 InChI Key

MDGWZLQPNOETLH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1C2=CC3=C(S2)C=C(C=C3)O)O

2.2 Other Identifiers

2.2.1 UNII

8ZK5PJ1CM3

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 63676-22-2

2. Raloxifene Core

3. 2-(4-hydroxyphenyl)benzo[b]thiophene-6-ol

4. Estrogen Receptor Modulator 1

5. 2-(4-hydroxyphenyl)-1-benzothiophen-6-ol

6. 2-(4-hydroxyphenyl)-benzo[b]thiophene-6-ol

7. 2-(4-hydroxyphenyl)-1-benzothiophene-6-ol

8. 8zk5pj1cm3

9. Chembl431698

10. 2-(4-hydroxyphenyl)benzo(b)thiophene-6-ol

11. Benzo[b]thiophene-6-ol, 2-(4-hydroxyphenyl)-

12. 6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophene

13. 6-hydroxy-2-(4-hydroxyphenyl)-benzo[b]thiophene

14. 6-hydroxy-2-(4-hydroxyphenyl)-benzo(b)thiophene

15. Raloxifene Impurity 2

16. Benzthiophene Compound, 3

17. Unii-8zk5pj1cm3

18. Ec 691-840-2

19. Ztw

20. Schembl2567321

21. Bdbm20628

22. Dtxsid70332204

23. Zinc3581478

24. Mfcd16619490

25. Akos016003276

26. Ac-8398

27. Db08773

28. As-64856

29. Db-027464

30. Hy-110201

31. 2-(4-hydroxyphenyl)-6-hydroxybenzothiophene

32. Cs-0033065

33. Ft-0709145

34. H1628

35. F16052

36. 2-(4-hydroxyphenyl)-6-hydroxybenzo[b]thiophene

37. Q27097953

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₀O₂S
Molecular Weight	242.29 g/mol
XLogP3	3.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	242.04015073 g/mol
Monoisotopic Mass	242.04015073 g/mol
Topological Polar Surface Area	68.7 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	263
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1