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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 3131-32-6, Antazoline methanesulfonate, Analergin, 2-phenylbenzylaminomethylimidazoline methanesulfonate, Antistine methyl sulfonate, Phenazoline methanesulfonate

Molecular Formula

C₁₈H₂₃N₃O₃S

Molecular Weight

361.5 g/mol

InChI Key

PIEHFGHAWYGNCY-UHFFFAOYSA-N

FDA UNII

KU470J7TY6

1 2D Structure

Antazoline Mesylate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-benzyl-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline;methanesulfonic acid

2.1.2 InChI

InChI=1S/C17H19N3.CH4O3S/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16;1-5(2,3)4/h1-10H,11-14H2,(H,18,19);1H3,(H,2,3,4)

2.1.3 InChI Key

PIEHFGHAWYGNCY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CS(=O)(=O)O.C1CN=C(N1)CN(CC2=CC=CC=C2)C3=CC=CC=C3

2.2 Other Identifiers

2.2.1 UNII

KU470J7TY6

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 3131-32-6

2. Antazoline Methanesulfonate

3. Analergin

4. 2-phenylbenzylaminomethylimidazoline Methanesulfonate

5. Antistine Methyl Sulfonate

6. Phenazoline Methanesulfonate

7. Antazoline Methane Sulphonate

8. Ku470j7ty6

9. Nsc-7438

10. N-phenyl-n-benzylaminomethyl Imidazoline Methyl Sulfonate

11. N-benzyl-n-(4,5-dihydro-1h-imidazol-2-ylmethyl)aniline;methanesulfonic Acid

12. N-benzyl-n-((4,5-dihydro-1h-imidazol-2-yl)methyl)aniline Methanesulfonate

13. Unii-ku470j7ty6

14. Nsc 7438

15. Einecs 221-523-2

16. 2-n-benzyl Anilino Methyl Imidazoline

17. Antazoline Mesilate

18. Schembl5600741

19. Antazoline Methansulfonate

20. Dtxsid70953352

21. Nsc7438

22. Antazoline Methanesulphonate

23. 2-imidazoline, Monomethanesulfonate

24. Antazoline Mesilate [mart.]

25. 2-imidazoline, 2-((n-benzylanilino)methyl)-, Monomethanesulfonate

26. Antazoline Mesilate [who-dd]

27. 2-imidazoline, 2-((benzylanilino)methyl)-, Monomethanesulfonate

28. 1h-imidazole-2-methanamine, 4,5-dihydro-n-phenyl-n-(phenylmethyl)-, Monomethanesulfonate

29. 4,5-dihydro-n-phenyl-n-(phenylmethyl)-1h-imidazole-2-methanamine Monomethanesulfonate

30. Ds-013560

31. Wln: T5m Cn Butj B1nr&1r &osw1

32. A-8140

33. Q27282440

34. N-benzyl-n-(2-imidazolin-2-ylmethyl)aniline Methanesulfonate

35. N-benzyl-n-(2-imidazolin-2-ylmethyl)aniline Methanesulphonate

36. 1h-imidazole-2-methanamine,5-dihydro-n-phenyl-n-(phenylmethyl)-, Monomethanesulfonate

37. Methanesulfonic Acid--n-benzyl-n-[(4,5-dihydro-1h-imidazol-2-yl)methyl]aniline (1/1)

38. 25138-84-5

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₃N₃O₃S
Molecular Weight	361.5 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	361.14601278 g/mol
Monoisotopic Mass	361.14601278 g/mol
Topological Polar Surface Area	90.4 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	407
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	2