CAS 106685-41-0

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2 End Use APIs
3 Related Intermediates

Chemistry

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Also known as: 106685-41-0, Adapalene methyl ester, Methyl 6-[3-(1-adamantyl)-4-methoxyphenyl]-2-naphthoate, Mehtyl 6-[3-(1-adamanty)-4-methoxy phenyl]-2-naphthoate, Methyl 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate, W05xv3tpp3

Molecular Formula

C₂₉H₃₀O₃

Molecular Weight

426.5 g/mol

InChI Key

PGXNMQBGOVUZNC-UHFFFAOYSA-N

FDA UNII

W05XV3TPP3

1 2D Structure

CAS 106685-41-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate

2.1.2 InChI

InChI=1S/C29H30O3/c1-31-27-8-7-24(14-26(27)29-15-18-9-19(16-29)11-20(10-18)17-29)22-3-4-23-13-25(28(30)32-2)6-5-21(23)12-22/h3-8,12-14,18-20H,9-11,15-17H2,1-2H3

2.1.3 InChI Key

PGXNMQBGOVUZNC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=C(C=C(C=C1)C2=CC3=C(C=C2)C=C(C=C3)C(=O)OC)C45CC6CC(C4)CC(C6)C5

2.2 Other Identifiers

2.2.1 UNII

W05XV3TPP3

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 106685-41-0

2. Adapalene Methyl Ester

3. Methyl 6-[3-(1-adamantyl)-4-methoxyphenyl]-2-naphthoate

4. Mehtyl 6-[3-(1-adamanty)-4-methoxy Phenyl]-2-naphthoate

5. Methyl 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate

6. W05xv3tpp3

7. Adapalene Related Compound B [usp-rs]

8. Methyl 6-(3-(1-adamantyl)-4-methoxyphenyl)-2-naphthoate

9. Methyl 6-[3-(1-adamantyl)-4-methoxyphenyl]-2-naphthoate (adapalene Methyl Ester)

10. Unii-w05xv3tpp3

11. Adapalene Related Compound B

12. Adapalene Methyl Ester-[d6]

13. Schembl641921

14. Dtxsid00441277

15. Adapalene Related Compound B [usp]

16. Fd7378

17. Mfcd08063923

18. Zinc21992379

19. Akos015851510

20. Akos015895357

21. Ac-3392

22. As-16094

23. Db-040697

24. Cs-0150365

25. Ft-0642627

26. J3.522.343f

27. C71262

28. 685m410

29. A801484

30. Adapalene Related Compound B [usp Impurity]

31. Q-101320

32. Methyl 6-[3-(1-adamantyl)-4-methoxyphenyl]-2naphthoate

33. Methyl 6-[3-(1-adamanty)-4-methoxy Phenyl]-2-naphthoate

34. Methyl6-(3-(adamantan-1-yl)-4-methoxyphenyl)-2-naphthoate

35. Methyl 3-o-(n-acetyl-?-d-glucosaminyl)-?-d-galactopyranoside

36. 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylic Acid Methyl Ester

37. Methyl 6-(4-methoxy-3-tricyclo(3.3.1.13,7)dec-1-ylphenyl)-2-naphthalenecarboxylate

38. Methyl 6-[4-methoxy-3-(tricyclo[3.3.1.1~3,7~]decan-1-yl)phenyl]naphthalene-2-carboxylate

39. 2-naphthalenecarboxylic Acid, 6-(4-methoxy-3-tricyclo(3.3.1.1(sup 3,7))dec-1-ylphenyl)-, Methyl Ester

40. 2-naphthalenecarboxylic Acid, 6-(4-methoxy-3-tricyclo(3.3.1.13,7)dec-1-ylphenyl)-, Methyl Ester

41. Methyl 6-(4-methoxy-3-tricyclo(3.3.1.1(sup 3,7))dec-1-ylphenyl)-2-naphthalenecarboxylate

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₃₀O₃
Molecular Weight	426.5 g/mol
XLogP3	8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	426.21949481 g/mol
Monoisotopic Mass	426.21949481 g/mol
Topological Polar Surface Area	35.5 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	659
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