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CAS 106261-49-8
PharmaCompass
CAS 106261-49-8
Also known as: 106261-49-8, 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid dihydrochloride, 4-((4-methylpiperazin-1-yl)methyl)benzoic acid dihydrochloride, 4-[(4-methyl-1-piperazinyl)methyl]benzoic acid dihydrochloride, Sbb063309, 4-(4-methylpiperazinomethyl)benzoic acid dihydrochloride
Molecular Formula
C13H20Cl2N2O2
Molecular Weight
307.215  g/mol
InChI Key
ISHROKOWRJDOSN-UHFFFAOYSA-N

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 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 106261-49-8

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

3. 4-((4-methylpiperazin-1-yl)methyl)benzoic Acid Dihydrochloride

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

5. Sbb063309

6. 4-(4-methylpiperazinomethyl)benzoic Acid Dihydrochloride

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

8. Zlchem 396

9. 4-[(4-methylpiperazin-1-yl)methyl]benzoic Acid Dihydrochloride 0.5 Hydrate

10. Ac1q3aj1

11. Ksc909c2h

12. Schembl846616

13. Acmc-2098j2

14. C13h18n2o2.2clh

15. Ctk8a9123

16. Dtxsid00438349

17. Zlc0244

18. Ishrokowrjdosn-uhfffaoysa-n

19. Molport-000-143-346

20. Act04892

21. Ks-000001pe

22. Anw-15324

23. Mfcd07772867

24. Akos008030888

25. Ac-2149

26. Ac-6913

27. Cs-w012082

28. Gs-4344

29. Mcule-2157189789

30. Rl00283

31. Rtr-001240

32. Tra0057481

33. 112gi009

34. Ak-23724

35. Br-23724

36. He060402

37. Kb-71923

38. Sc-47709

39. Sy007706

40. Ab0030439

41. Db-011262

42. Tr-001240

43. Am20061169

44. Ft-0650480

45. St24032838

46. X2630

47. En300-43900

48. 61m498

49. S-2438

50. 4-(4-methyl Piperazino Methyl) Benzoic Acid 2hcl

51. 4-[(4-methylpiperazin-1-yl)methyl]benzoic Acid Dih

52. I01-1231

53. 4-(4-methyl-piperazinomethyl)benzoic Acid Dihydrochloride

54. 4-(4-methylpiperzin-1-ylmethyl)benzoic Acid Dihydrochloride

55. 4-(4-methylpiperazin-1-ylmethyl) Benzoic Acid Dihydrochloride

56. 4-(4-methylpiperazin-1-ylmethyl)benzoic Acid Dihydrochloride

57. 4-[(4-methyl-1-piperaziny)methyl]benzoic Acid Dihydrochloride

58. 4-[(4-methylpiperazin-1-yl)methyl]benzoic Acid 2hcl

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

60. 4-[(4-methyl-1-piperazinyl)-methyl]-benzoic Acid Dihydrochloride

61. 4-[(4-methylpiperazin-1-yl)methyl]benzoic Acid Dihydrochloride Hemihydrate

62. Benzoic Acid 4-[(4-methyl-1-piperazinyl)methyl]- Hydrochloride (1:2)

2.3 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 307.215 g/mol
Molecular Formula C13H20Cl2N2O2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass306.09 g/mol
Monoisotopic Mass306.09 g/mol
Topological Polar Surface Area43.8 A^2
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
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