CAS-40188-45-2

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Also known as: 40188-45-2, Ac-hophe-oh, N-(3-acetyl-4-hydroxyphenyl)butanamide, N-(3-acetyl-4-hydroxyphenyl)butyramide, 3'-acetyl-4'-hydroxybutyranilide, Butanamide, n-(3-acetyl-4-hydroxyphenyl)-

Molecular Formula

C₁₂H₁₅NO₃

Molecular Weight

221.25 g/mol

InChI Key

FGWZEOPEZISTTR-UHFFFAOYSA-N

FDA UNII

14QJB65R4V

1 2D Structure

CAS 40188-45-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(3-acetyl-4-hydroxyphenyl)butanamide

2.1.2 InChI

InChI=1S/C12H15NO3/c1-3-4-12(16)13-9-5-6-11(15)10(7-9)8(2)14/h5-7,15H,3-4H2,1-2H3,(H,13,16)

2.1.3 InChI Key

FGWZEOPEZISTTR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCC(=O)NC1=CC(=C(C=C1)O)C(=O)C

2.2 Other Identifiers

2.2.1 UNII

14QJB65R4V

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 40188-45-2

2. Ac-hophe-oh

3. N-(3-acetyl-4-hydroxyphenyl)butanamide

4. N-(3-acetyl-4-hydroxyphenyl)butyramide

5. 3'-acetyl-4'-hydroxybutyranilide

6. Butanamide, N-(3-acetyl-4-hydroxyphenyl)-

7. 14qjb65r4v

8. Dtxsid7057737

9. Acebutolol Impurity C

10. Unii-14qjb65r4v

11. Einecs 254-831-0

12. 5'-butyramido-2'-hydroxyacetophenone

13. Ec 254-831-0

14. 2-acetyl-4-butyramidephenol

15. Schembl7569662

16. Chembl3184751

17. Dtxcid8031526

18. Fgwzeopezisttr-uhfffaoysa-n

19. Amy37078

20. Tox21_113821

21. Mfcd00798556

22. Akos000121374

23. N-(3-acetyl-4-hydroxy-phenyl)butanamide

24. Ncgc00253700-01

25. Ac-15462

26. As-56336

27. Pd065550

28. N-(3-acetyl-4-hydroxyphenyl)-bu-tanamide

29. Cas-40188-45-2

30. Cs-0204647

31. Ft-0639620

32. En300-16642

33. E79185

34. N-(3-acetyl-4-hydroxyphenyl)butanamide, 97%

35. A824966

36. Sr-01000058746

37. Sr-01000058746-1

38. W-106380

39. Q27251646

40. Z56347249

41. Acebutolol Hydrochloride Impurity C [ep Impurity]

42. Acebutolol Impurity C, European Pharmacopoeia (ep) Reference Standard

2.4 Create Date

2005-07-08

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₅NO₃
Molecular Weight	221.25 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	66.4
Heavy Atom Count	16
Formal Charge	0
Complexity	265
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