CAS 106261-49-8

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34 Related Intermediates

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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

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 Formula	C₁₃H₂₀Cl₂N₂O₂
Molecular Weight	307.21 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	306.0901833 g/mol
Monoisotopic Mass	306.0901833 g/mol
Topological Polar Surface Area	43.8 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	254
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	3