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Phenyltoloxamine Citrate
Also known as: 1176-08-5, Phenyltoloxamine citrate salt, 2-(2-benzylphenoxy)-n,n-dimethylethanamine 2-hydroxypropane-1,2,3-tricarboxylate, Nsc-169860, Mls000028598, Smr000058648
Molecular Formula
C23H29NO8
Molecular Weight
447.5  g/mol
InChI Key
ZZYHCCDMBJTROG-UHFFFAOYSA-N
FDA UNII
8UE48MJH8M

1 2D Structure

Phenyltoloxamine Citrate

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-(2-benzylphenoxy)-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
2.1.2 InChI
InChI=1S/C17H21NO.C6H8O7/c1-18(2)12-13-19-17-11-7-6-10-16(17)14-15-8-4-3-5-9-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-11H,12-14H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
2.1.3 InChI Key
ZZYHCCDMBJTROG-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CN(C)CCOC1=CC=CC=C1CC2=CC=CC=C2.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
2.2 Other Identifiers
2.2.1 UNII
8UE48MJH8M
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 1176-08-5

2. Phenyltoloxamine Citrate Salt

3. 2-(2-benzylphenoxy)-n,n-dimethylethanamine 2-hydroxypropane-1,2,3-tricarboxylate

4. Nsc-169860

5. Mls000028598

6. Smr000058648

7. 2-(2-benzylphenoxy)-n,n-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic Acid

8. Dsstox_cid_27770

9. Dsstox_rid_82547

10. Dsstox_gsid_47790

11. Cas-1176-08-5

12. Regid855695

13. Opera_id_1121

14. Phenyltoloxaminecitrate

15. Phenyltoloxamindihydrogencitrat

16. Mls001148667

17. Schembl158443

18. Chembl1586457

19. Dtxsid5047790

20. Hms2231p03

21. Hms3372c22

22. Baa17608

23. Tox21_110862

24. Nsc148352

25. Nsc169860

26. Tox21_110862_1

27. Nsc-148352

28. 2-(2-benzylphenoxy)-n,n-dimethylethanamine2-hydroxypropane-1,2,3-tricarboxylate

29. Phenyltoloxamine Citrate [mart.]

30. Phenyltoloxamine Citrate [vandf]

31. Ncgc00021141-05

32. Phenyltoloxamine Citrate [usp-rs]

33. Phenyltoloxamine Citrate [who-dd]

34. Db-041377

35. Wln: 1n1&2or B1r &ov1xqvo&1vo

36. Ft-0603550

37. D08967

38. Phenyltoloxamine Citrate [usp Monograph]

39. Phenyltoloxamine Dihydrogen Citrate [mi]

40. Phenyltoloxamine Dihydrogen Citrate [vandf]

41. Sr-01000003146

42. Sr-01000003146-3

43. W-109651

44. N,n-dimethyl-2([alpha-phenyl-o-tolyl]oxy)ethylamine

45. Q27271029

46. Phenyltoloxamine Citrate 1.0 Mg/ml In Methanol (as Free Base)

47. Ethylamine,n-dimethyl-2-[(.alpha.-phenyl-o-tolyl)oxy]-, Citrate (1:1)

48. N,n-dimethyl-(a-phenyl-o-toloxy) Ethylamine Dihydrogen Citrate

49. N,n-dimethyl-2-(.alpha.-phenyl-o-toloxy)ethylamine Dihydrogen Citrate

50. N,n-dimethyl-2-(.alpha.-phenyl-o-tolyloxy)ethylamine, Citrate (1:1) Salt

51. Phenyltoloxamine Citrate, United States Pharmacopeia (usp) Reference Standard

52. Ethanamine,n-dimethyl-2-[2-(phenylmethyl)phenoxy]-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 447.5 g/mol
Molecular Formula C23H29NO8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Exact Mass447.18931688 g/mol
Monoisotopic Mass447.18931688 g/mol
Topological Polar Surface Area145 Ų
Heavy Atom Count32
Formal Charge0
Complexity463
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2
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