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ACTIVE PHARMA INGREDIENTS

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Synopsis

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Chemistry

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Also known as: 314728-85-3, 1-(4-benzoylpiperazin-1-yl)propan-1-one, Dm 235, Dm-235, Piperazine, 1-benzoyl-4-(1-oxopropyl)-, Sunifiram dm235

Molecular Formula

C₁₄H₁₈N₂O₂

Molecular Weight

246.30 g/mol

InChI Key

DGOWDUFJCINDGI-UHFFFAOYSA-N

FDA UNII

66924E735K

1 2D Structure

Sunifiram

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(4-benzoylpiperazin-1-yl)propan-1-one

2.1.2 InChI

InChI=1S/C14H18N2O2/c1-2-13(17)15-8-10-16(11-9-15)14(18)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3

2.1.3 InChI Key

DGOWDUFJCINDGI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCC(=O)N1CCN(CC1)C(=O)C2=CC=CC=C2

2.2 Other Identifiers

2.2.1 UNII

66924E735K

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Dm 235

2. Dm-235

3. Dm235 Cpd

2.3.2 Depositor-Supplied Synonyms

1. 314728-85-3

2. 1-(4-benzoylpiperazin-1-yl)propan-1-one

3. Dm 235

4. Dm-235

5. Piperazine, 1-benzoyl-4-(1-oxopropyl)-

6. Sunifiram Dm235

7. 66924e735k

8. 1-propanone, 1-(4-benzoyl-1-piperazinyl)-

9. Dm235 Cpd

10. Lopac-d-5689

11. Sunifiram/dm-235

12. Dm 235, Solid

13. Lopac0_000340

14. Mls002153160

15. Schembl195641

16. Chembl309176

17. Zinc8819

18. Dtxsid10400996

19. Dm235

20. Hms2235f24

21. Hms3261c21

22. Hms3369f12

23. Unii-66924e735k

24. Bcp07674

25. Tox21_500340

26. Mfcd04112755

27. Akos008915318

28. Ccg-204435

29. Hs-0093

30. Lp00340

31. Sdccgsbi-0050328.p002

32. Ncgc00015350-01

33. Ncgc00015350-02

34. Ncgc00015350-03

35. Ncgc00015350-04

36. Ncgc00015350-07

37. Ncgc00093779-01

38. Ncgc00093779-02

39. Ncgc00261025-01

40. Piperazine,1-benzoyl-4-(1-oxopropyl)-

41. Ac-31951

42. Da-17321

43. Hy-17550

44. Smr001230654

45. Eu-0100340

46. Ft-0699900

47. Piperazine; Dm-235; Dm 235; Dm235

48. Vu0474076-1

49. A51174

50. D 5689

51. A875897

52. Sr-01000075821

53. 1-(4-benzoylpiperazin-1-yl)propan-1-one;sunifiram

54. J-018438

55. Q6590525

56. Sr-01000075821-1

2.4 Create Date

2005-09-13

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₈N₂O₂
Molecular Weight	246.30 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	246.136827821 g/mol
Monoisotopic Mass	246.136827821 g/mol
Topological Polar Surface Area	40.6 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	303
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