CAS 33626-98-1

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3 End Use APIs
3 Related Intermediates

Chemistry

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Also known as: 33626-98-1, Methyl 6-bromonaphthalene-2-carboxylate, 6-bromo-2-naphthalenecarboxylic acid methyl ester, 2-naphthalenecarboxylic acid, 6-bromo-, methyl ester, Mfcd00100408, 6-bromo-2-naphthoic acid methyl ester

Molecular Formula

C₁₂H₉BrO₂

Molecular Weight

265.10 g/mol

InChI Key

JEUBRLPXJZOGPX-UHFFFAOYSA-N

FDA UNII

47YX2K4GR3

1 2D Structure

CAS 33626-98-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 6-bromonaphthalene-2-carboxylate

2.1.2 InChI

InChI=1S/C12H9BrO2/c1-15-12(14)10-3-2-9-7-11(13)5-4-8(9)6-10/h2-7H,1H3

2.1.3 InChI Key

JEUBRLPXJZOGPX-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC(=O)C1=CC2=C(C=C1)C=C(C=C2)Br

2.2 Other Identifiers

2.2.1 UNII

47YX2K4GR3

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 33626-98-1

2. Methyl 6-bromonaphthalene-2-carboxylate

3. 6-bromo-2-naphthalenecarboxylic Acid Methyl Ester

4. 2-naphthalenecarboxylic Acid, 6-bromo-, Methyl Ester

5. Mfcd00100408

6. 6-bromo-2-naphthoic Acid Methyl Ester

7. 47yx2k4gr3

8. 2-bromo-6-methoxycarbonylnaphthalene

9. Methyl 6-(3-benzyl-4-((2-methoxyethoxy)methoxy)phenyl)-2-naphthoate

10. Methyl 6-bromo-2-napthoate

11. Methyl-6-bromo-2-naphtoate

12. Unii-47yx2k4gr3

13. 6-bromonaphthalene-2-carboxylic Acid Methyl Ester

14. Adapalene Related Compound A

15. Schembl181238

16. Dtxsid50357551

17. Zinc404006

18. Bcp27227

19. Adapalene Related Compound A [usp]

20. Ab7472

21. Methyl 6-bromo-2-naphthoate, 98%

22. Stk687830

23. Akos005600350

24. Ac-7766

25. Cs-w007811

26. Methyl 6-bromo-2-naphthalenecarboxylate

27. Methyl 6-bromo-2-naphthalene Carboxylate

28. As-14806

29. Sy007269

30. Db-048463

31. A5977

32. Ft-0628686

33. Adapalene Related Compound A [usp-rs]

34. 6-bromo-naphthalene-2-carboxylic Acid Methyl Ester

35. 626m981

36. Adapalene Related Compound A [usp Impurity]

37. Q-201379

38. 6-bromo-naphthalene-2-carboxylic Acid Methyl Ester;methyl 6-bromo-2-naphthoate

39. Adapalene Related Compound A, United States Pharmacopeia (usp) Reference Standard

2.4 Create Date

2005-07-09

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₉BrO₂
Molecular Weight	265.10 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	263.97859 g/mol
Monoisotopic Mass	263.97859 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	242
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