CAS 253168-94-4

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3 End Use APIs
31 Related Intermediates

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Also known as: 253168-94-4, 3-ethoxy-4-methoxy-alpha-[(methylsulfonyl)methyl]-benzenemethanamine, 2-(3-ethoxy-4-methoxyphenyl)-1-(methylsulfonyl)eth-2-ylamine, 1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine, 1-(3-ethoxy-4-methoxy-phenyl)-2-methanesulfonyl-ethylamine, 1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethan-1-amine

Molecular Formula

C₁₂H₁₉NO₄S

Molecular Weight

273.35 g/mol

InChI Key

BXUJVINGXQGNFD-UHFFFAOYSA-N

1 2D Structure

CAS 253168-94-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine

2.1.2 InChI

InChI=1S/C12H19NO4S/c1-4-17-12-7-9(5-6-11(12)16-2)10(13)8-18(3,14)15/h5-7,10H,4,8,13H2,1-3H3

2.1.3 InChI Key

BXUJVINGXQGNFD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC1=C(C=CC(=C1)C(CS(=O)(=O)C)N)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 253168-94-4

2. 3-ethoxy-4-methoxy-alpha-[(methylsulfonyl)methyl]-benzenemethanamine

3. 2-(3-ethoxy-4-methoxyphenyl)-1-(methylsulfonyl)eth-2-ylamine

4. 1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine

5. 1-(3-ethoxy-4-methoxy-phenyl)-2-methanesulfonyl-ethylamine

6. 1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethan-1-amine

7. 1-(3-ethoxy-4-methoxyphenyl)-2-methanesulfonylethan-1-amine

8. (r)-1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethylamine

9. Mfcd22677268

10. Apremilast Intermediate

11. Schembl302947

12. Amy38842

13. Bcp10011

14. Bcp28135

15. Cs-m2886

16. Benzenemethanamine, 3-ethoxy-4-methoxy-a-[(methylsulfonyl)methyl]-

17. Mfcd27665207

18. Akos024255715

19. Fk-0724

20. Pb43142

21. Ac-30407

22. Da-31197

23. Sy109091

24. Sy113286

25. E1381

26. Ft-0737867

27. A854788

28. 1-(3-ethoxy-4-methoxyphenyl)-methylsulfonylethylamine

29. 1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethylamine

30. 1-(3-ethoxy-4-methoxyphenyl) -2-methylsulfonylethylamine

31. 1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl Amine

32. 3-ethoxy-4-methoxy-?-[(methylsulfonyl)methyl]benzenemethanamine

33. 2-(3-ethoxy-4-methoxyphenyl)-1-(methanesulfonyl)-eth-2-ylamine

34. 2-(3-ethoxy-4-methoxyphenyl)-1-(methylsulphonyl)-eth-2-ylamine

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₉NO₄S
Molecular Weight	273.35 g/mol
XLogP3	0.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	273.10347926 g/mol
Monoisotopic Mass	273.10347926 g/mol
Topological Polar Surface Area	87 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	339
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1