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Also known as: 106261-49-8, 4-((4-methylpiperazin-1-yl)methyl)benzoic acid dihydrochloride, 4-(4-methylpiperazinomethyl)benzoic acid dihydrochloride, 4-[(4-methyl-1-piperazinyl)methyl]benzoic acid dihydrochloride, Dj6e7rg2d9, 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride
Molecular Formula
C13H20Cl2N2O2
Molecular Weight
307.21  g/mol
InChI Key
ISHROKOWRJDOSN-UHFFFAOYSA-N
FDA UNII
DJ6E7RG2D9

CAS 106261-49-8
1 2D Structure

CAS 106261-49-8

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride
2.1.2 InChI
InChI=1S/C13H18N2O2.2ClH/c1-14-6-8-15(9-7-14)10-11-2-4-12(5-3-11)13(16)17;;/h2-5H,6-10H2,1H3,(H,16,17);2*1H
2.1.3 InChI Key
ISHROKOWRJDOSN-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CN1CCN(CC1)CC2=CC=C(C=C2)C(=O)O.Cl.Cl
2.2 Other Identifiers
2.2.1 UNII
DJ6E7RG2D9
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 106261-49-8

2. 4-((4-methylpiperazin-1-yl)methyl)benzoic Acid Dihydrochloride

3. 4-(4-methylpiperazinomethyl)benzoic Acid Dihydrochloride

4. 4-[(4-methyl-1-piperazinyl)methyl]benzoic Acid Dihydrochloride

5. Dj6e7rg2d9

6. 4-[(4-methylpiperazin-1-yl)methyl]benzoic Acid;dihydrochloride

7. Mfcd07772867

8. Benzoic Acid, 4-[(4-methyl-1-piperazinyl)methyl]-, Dihydrochloride

9. 4-(4-methylpiperazinomethyl)benzoic Acid, Dihydrochloride

10. 4-[(4-methyl-1-piperazinyl)methyl]-, Hydrochloride (1:2)

11. 4-((4-methyl-1-piperazinyl)methyl)benzoic Acid Dihydrochloride

12. Benzoic Acid, 4-((4-methyl-1-piperazinyl)methyl)-, Dihydrochloride

13. Benzoic Acid, 4-((4-methyl-1-piperazinyl)methyl)-, Hydrochloride (1:2)

14. Unii-dj6e7rg2d9

15. Ec 600-728-4

16. Schembl846616

17. Dtxsid00438349

18. 4-((4-methyl-1-piperazinyl)methyl)-benzoic Acid Dihydrochloride

19. 4-(4-methyl-piperazin-1-ylmethyl)-benzoic Acid Dihydrochloride

20. Act04892

21. Akos008030888

22. Ac-2149

23. Ac-6913

24. Cs-w012082

25. Gs-4344

26. Sb14847

27. 112gi009

28. Sy007706

29. Db-011262

30. Am20061169

31. Ft-0650480

32. M2110

33. En300-43900

34. 61m498

35. A801404

36. 4-((4-methyl-1-piperaziny)methyl)benzoic Acid 2hcl

37. 4-(4-methyl-piperazinomethyl)benzoic Acid Dihydrochloride

38. 4-(4-methylpiperzin-1-ylmethyl)benzoic Acid Dihydrochloride

39. 4-(4-methylpiperazin-1-ylmethyl) Benzoic Acid Dihydrochloride

40. 4-(4-methylpiperazin-1-ylmethyl)benzoic Acid Dihydrochloride

41. 4-[(4-methylpiperazin-1-yl)methyl]benzoic Acid 2hcl

42. 4-[(4-methylpiperazin-1-yl)methyl]benzoicaciddihydrochloride

43. Dihydrochloride 4-(4-methyl-piperazin-1-ylmethyl)-benzoic Acid

44. 4-((4-methylpiperazinyl)methyl)benzoic Acid Dihydrochloride

45. 4-[(4-methyl-1-piperazinyl)-methyl]-benzoic Acid Dihydrochloride

46. 4-[(4-methylpiperazin-1-yl) Methyl]benzoic Acid Dihydrochloride

47. 4-[(4-methylpiperazin-1-yl)methyl]-benzoic Acid Dihydrochloride

48. 4-[(4-methylpiperazin-1-yl)methyl]benzoic Acid Hydrate Dihydrochloride

2.4 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 307.21 g/mol
Molecular Formula C13H20Cl2N2O2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass306.0901833 g/mol
Monoisotopic Mass306.0901833 g/mol
Topological Polar Surface Area43.8 Ų
Heavy Atom Count19
Formal Charge0
Complexity254
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count3

BUILDING BLOCK

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